Crystal Lab › Prototype structures › Monoclinic
High Temperature Monoclinic TlS STl
Monoclinic · space group C121 (No. 5) · Pearson mC256
Symmetry elements and Wyckoff positions (interactive)
High Temperature Monoclinic TlS in C121
SettingUnit cell
- Lattice constants
- a = 11.018 Å, b = 11.039 Å, c = 60.160 Å; α = 90.00°, β = 100.69°, γ = 90.00°
- Cell volume
- 7190.1 ų
- Atoms in the conventional cell
- 256 (S 128, Tl 128)
- Formula units Z
- 128
- Pearson symbol
- mC256 — monoclinic, base-centred lattice, 256 atoms per conventional cell
- Symmetry operations
- 4 per cell
Crystallographic sites
| Site | Element | Wyckoff | Multiplicity | x | y | z |
|---|---|---|---|---|---|---|
| S1 | S | 2a | 2 | 0.0000 | 0.4400 | 0.0000 |
| S2 | S | 2a | 2 | 0.0000 | 0.9100 | 0.0000 |
| S3 | S | 2b | 2 | 0.0000 | 0.4400 | 0.5000 |
| S4 | S | 2b | 2 | 0.0000 | 0.9100 | 0.5000 |
| S10 | S | 4c | 4 | 0.2620 | 0.1600 | 0.7560 |
| S11 | S | 4c | 4 | 0.5110 | 0.6490 | 0.0500 |
| S12 | S | 4c | 4 | 0.0450 | 0.1810 | 0.3000 |
| S13 | S | 4c | 4 | 0.0910 | 0.2040 | 0.5530 |
| S14 | S | 4c | 4 | 0.0560 | 0.1920 | 0.8020 |
| S15 | S | 4c | 4 | 0.2760 | 0.9040 | 0.0520 |
| S16 | S | 4c | 4 | 0.8310 | 0.4510 | 0.3000 |
| S17 | S | 4c | 4 | 0.3290 | 0.9860 | 0.5500 |
| S18 | S | 4c | 4 | 0.3490 | 0.9730 | 0.8010 |
| S19 | S | 4c | 4 | 0.7100 | 0.0490 | 0.0780 |
| S20 | S | 4c | 4 | 0.7150 | 0.0770 | 0.3240 |
| S21 | S | 4c | 4 | 0.7410 | 0.1030 | 0.5780 |
| S22 | S | 4c | 4 | 0.6950 | 0.0500 | 0.8230 |
| S23 | S | 4c | 4 | 0.4100 | 0.2660 | 0.0780 |
| S24 | S | 4c | 4 | 0.9340 | 0.7860 | 0.3270 |
| S25 | S | 4c | 4 | 0.9750 | 0.8280 | 0.5770 |
| S26 | S | 4c | 4 | 0.4700 | 0.3420 | 0.8210 |
| S27 | S | 4c | 4 | 0.7610 | 0.3170 | 0.1240 |
| S28 | S | 4c | 4 | 0.7640 | 0.3120 | 0.3710 |
| S29 | S | 4c | 4 | 0.2560 | 0.7990 | 0.6300 |
| S30 | S | 4c | 4 | 0.2590 | 0.8030 | 0.8720 |
| S31 | S | 4c | 4 | 0.9600 | 0.0660 | 0.1240 |
| S32 | S | 4c | 4 | 0.0020 | 0.0730 | 0.3710 |
| S33 | S | 4c | 4 | 0.5160 | 0.0410 | 0.1250 |
| S34 | S | 4c | 4 | 0.5250 | 0.0460 | 0.3790 |
| S5 | S | 4c | 4 | 0.0000 | 0.9300 | 0.2500 |
| S6 | S | 4c | 4 | 0.5040 | 0.9630 | 0.2480 |
| S7 | S | 4c | 4 | 0.2730 | 0.1890 | 0.0040 |
| S8 | S | 4c | 4 | 0.7760 | 0.7000 | 0.2510 |
| S9 | S | 4c | 4 | 0.2420 | 0.1540 | 0.4910 |
| Tl35 | Tl | 4c | 4 | 0.3960 | 0.8090 | 0.0235 |
| Tl36 | Tl | 4c | 4 | 0.9050 | 0.3070 | 0.2737 |
| Tl37 | Tl | 4c | 4 | 0.9040 | 0.3030 | 0.5255 |
| Tl38 | Tl | 4c | 4 | 0.3960 | 0.8090 | 0.7743 |
| Tl39 | Tl | 4c | 4 | 0.1460 | 0.0550 | 0.0258 |
| Tl40 | Tl | 4c | 4 | 0.1560 | 0.0630 | 0.2748 |
| Tl41 | Tl | 4c | 4 | 0.1410 | 0.0560 | 0.5242 |
| Tl42 | Tl | 4c | 4 | 0.1560 | 0.0680 | 0.7745 |
| Tl43 | Tl | 4c | 4 | 0.7770 | 0.9490 | 0.0309 |
| Tl44 | Tl | 4c | 4 | 0.7850 | 0.9400 | 0.2819 |
| Tl45 | Tl | 4c | 4 | 0.7860 | 0.9150 | 0.5320 |
| Tl46 | Tl | 4c | 4 | 0.2910 | 0.4470 | 0.7817 |
| Tl47 | Tl | 4c | 4 | 0.5610 | 0.2080 | 0.0332 |
| Tl48 | Tl | 4c | 4 | 0.5330 | 0.1830 | 0.2828 |
| Tl49 | Tl | 4c | 4 | 0.0170 | 0.6600 | 0.5344 |
| Tl50 | Tl | 4c | 4 | 0.5560 | 0.2070 | 0.7835 |
| Tl51 | Tl | 4c | 4 | 0.4940 | 0.8240 | 0.0926 |
| Tl52 | Tl | 4c | 4 | 0.9680 | 0.3230 | 0.3410 |
| Tl53 | Tl | 4c | 4 | 0.9550 | 0.2910 | 0.5921 |
| Tl54 | Tl | 4c | 4 | 0.4790 | 0.8110 | 0.8416 |
| Tl55 | Tl | 4c | 4 | 0.2510 | 0.0790 | 0.0922 |
| Tl56 | Tl | 4c | 4 | 0.2070 | 0.0520 | 0.3428 |
| Tl57 | Tl | 4c | 4 | 0.1930 | 0.0380 | 0.5913 |
| Tl58 | Tl | 4c | 4 | 0.2280 | 0.0690 | 0.8429 |
| Tl59 | Tl | 4c | 4 | 0.8630 | 0.9330 | 0.1014 |
| Tl60 | Tl | 4c | 4 | 0.8430 | 0.9240 | 0.3491 |
| Tl61 | Tl | 4c | 4 | 0.8640 | 0.9390 | 0.6009 |
| Tl62 | Tl | 4c | 4 | 0.3400 | 0.4310 | 0.8509 |
| Tl63 | Tl | 4c | 4 | 0.6020 | 0.1820 | 0.1008 |
| Tl64 | Tl | 4c | 4 | 0.6040 | 0.1850 | 0.3508 |
| Tl65 | Tl | 4c | 4 | 0.0960 | 0.6830 | 0.6016 |
| Tl66 | Tl | 4c | 4 | 0.6000 | 0.1820 | 0.8478 |
The multiplicity and the Wyckoff letter say how many copies of the site the group makes in one cell and on which kind of symmetry element the site sits; the 256 atoms drawn above are these sites multiplied by all 4 operations. Press Wyckoff under Colour to see the sites, and tick a symmetry element on the left to see which atoms lie on it.
How to read the label
AB_mC256_5_2a2b30c_32c-001: the stoichiometry comes first (A, B, C… are the elements in alphabetical order of their site labels), then the Pearson symbol mC256, then the space-group number 5, then the Wyckoff letters occupied by each element in turn (S: 2a; S: 2a; S: 2b; S: 2b; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; S: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c; Tl: 4c). Two structures with the same label are the same arrangement with different cell parameters or coordinates.
Note: Monoclinic TlS (HT).
Source
Coordinates and cell from the AFLOW Encyclopedia of Crystallographic Prototypes, entry AB_mC256_5_2a2b30c_32c-001 (M. J. Mehl et al., Comput. Mater. Sci. 136, S1 (2017); D. Hicks et al., ibid. 161, S1 (2019) and 199, 110450 (2021); S. Eckert et al., ibid. 240, 112988 (2024)). Symmetry elements, Wyckoff assignment and the diagram are computed on this page from the group operations.
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