Crystal Lab
80 structures · 12 space groups · 3D
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How to read a unit cell
- Count the atoms: a corner atom is shared by 8 cells (⅛ each), an edge atom by 4, a face atom by 2, an interior atom belongs wholly to the cell.
- Find Z: the number of formula units in the cell. The viewer counts the atoms for you and divides.
- Coordination number: click any atom — its nearest neighbours light up and the polyhedron they form is drawn.
- Holes: in close-packed arrays every atom brings one octahedral and two tetrahedral holes; switch them on in fcc, hcp and simple cubic to see where ions go.
- Density: ρ = Z·M / (NA·V). The Calculator tab does it for the cell shown, or for numbers you type.
All structures
Each structure has its own page with the cell, coordination and notes. Need a structure type that is not here? Browse the 2,126 prototype structures, each with its atoms on their Wyckoff sites and the symmetry elements of its group.
Elements & packing
- Simple cubic Po · Pm3̅m
- Body-centred cubic W · Im3̅m
- Face-centred cubic (ccp) Cu · Fm3̅m
- Hexagonal close-packed Mg · P6₃/mmc
- Diamond C · Fd3̅m
- Graphite C · P6₃/mmc
AB structures
- Caesium chloride CsCl · Pm3̅m
- Rock salt (halite) NaCl · Fm3̅m
- Nickel arsenide NiAs · P6₃/mmc
- Zinc blende (sphalerite) ZnS · F4̅3m
- Wurtzite ZnS · P6₃mc
AB₂ and A₂B
- Fluorite CaF₂ · Fm3̅m
- Antifluorite Na₂O · Fm3̅m
- Rutile TiO₂ · P4₂/mnm
- Anatase TiO₂ · I4₁/amd
- Cadmium iodide CdI₂ · P3̅m1
- Cadmium chloride CdCl₂ · R3̅m
- Lithium bismuthide Li₃Bi · Fm3̅m
Oxides & frameworks
- Perovskite (ideal cubic) SrTiO₃ · Pm3̅m
- Rhenium trioxide ReO₃ · Pm3̅m
- Spinel MgAl₂O₄ · Fd3̅m
- Corundum Al₂O₃ · R3̅c
- Cuprite Cu₂O · Pn3̅m
- Pyrite FeS₂ · Pa3̅
- Calcite CaCO₃ · R3̅c
- Molybdenite MoS₂ · P6₃/mmc
- Scheelite CaWO₄ · I4₁/a
- Magnetite (inverse spinel) Fe₃O₄ · Fd3̅m
- Ice Ih (oxygen framework) H₂O · P6₃/mmc
- Barium titanate (tetragonal) BaTiO₃ · P4mm
- YBCO superconductor YBa₂Cu₃O₇ · Pmmm
- Yttrium titanate (pyrochlore) Y₂Ti₂O₇ · Fd3̅m, origin 2
- Potassium nickel fluoride K₂NiF₄ · I4/mmm
- Strontium ferrate (Ruddlesden–Popper n = 2) Sr₃Fe₂O₇ · P4/mmm
- Thallium cuprate Tl-2223 (superconductor) Tl₂Ba₂Ca₂Cu₃O₁₀ · I4/mmm
Ion conductors & batteries
- Lithium cobalt oxide (layered) LiCoO₂ · R3̅m
- Lithium manganese oxide (spinel) LiMn₂O₄ · Fd3̅m
- Lithium nitride Li₃N · P6/mmm
- α-Silver iodide (superionic) AgI · Im3̅m
- Silver chloride (Frenkel defects) AgCl · Fm3̅m
- Lithium iron phosphate (olivine) LiFePO₄ · Pnma
- NASICON Na₃Zr₂Si₂PO₁₂ · R3̅c, hex. axes
- Silver mercury iodide (β, ordered) Ag₂HgI₄ · I4̅
- LISICON (lithium zinc germanate) Li₁₄Zn(GeO₄)₄ · Pnma
- Lithium titanate (spinel anode) Li₄Ti₅O₁₂ · Fd3̅m
Frameworks & porous solids
- MOF-5 (IRMOF-1) Zn₄O(BDC)₃ · Fm3̅m
- HKUST-1 (Cu-BTC) Cu₃(BTC)₂ · Fm3̅m
- Sodalite Na₈(Al₆Si₆O₂₄)Cl₂ · P4̅3n
- Faujasite (zeolite X/Y) Na₅₆(Al,Si)₁₉₂O₃₈₄ · Fd3̅m, origin 2
- ZSM-5 (silicalite framework) SiO₂ (MFI) · P2₁/n
- UiO-66 (zirconium terephthalate MOF) Zr₆O₄(OH)₄(BDC)₆ · Fm3̅m
- ZIF-8 (zinc 2-methylimidazolate) Zn(mim)₂ · I4̅3m
- MIL-53(Al) Al(OH)(BDC) · Pnma
Hydrides & storage
- Magnesium hydride MgH₂ · P4₂/mnm
- Sodium alanate NaAlH₄ · I4₁/a, origin 2
- Magnesium nickel hydride (high-temperature form) Mg₂NiH₄ · Fm3̅m
- Sodium hexahydridoaluminate Na₃AlH₆ · P2₁/n
Pigments & minerals
- Egyptian blue (cuprorivaite) CaCuSi₄O₁₀ · P4/ncc:2
- Ultramarine (lazurite type) Na₈(Al₆Si₆O₂₄)S₂ · P4̅3n
- Prussian blue (idealised) Fe₄[Fe(CN)₆]₃ · Fm3̅m
Silicates & minerals
- α-Quartz SiO₂ · P3₁21
- Low cristobalite SiO₂ · P4₁2₁2
- Forsterite (olivine) Mg₂SiO₄ · Pbnm
- Beryl Be₃Al₂Si₆O₁₈ · P6/mcc
- Fluorapatite Ca₅(PO₄)₃F · P6₃/m
- YAG (yttrium aluminium garnet) Y₃Al₅O₁₂ · Ia3̅d
- Hydroxyapatite Ca₅(PO₄)₃(OH) · P6₃/m
Semiconductors & layered solids
- Hexagonal boron nitride BN · P6̅
- Silicon carbide (6H polytype) SiC · P6₃
- Bismuth selenide Bi₂Se₃ · R3̅m, hex. axes
- Marcasite FeS₂ · Pnnm
- Chalcopyrite CuFeS₂ · I4̅2d
- Bismuth triiodide BiI₃ · R3̅, hex. axes
- Yttrium trichloride YCl₃ · C2/m
- α-Silicon nitride Si₃N₄ · P31c
- Chevrel phase (lead molybdenum sulfide) PbMo₆S₈ · R3̅, hex. axes
- Tantalum disulfide (2H) TaS₂ · P6₃/mmc
- Niobium disulfide (3R) NbS₂ · R3̅m, hex. axes
- Lanthanum iron arsenide oxide LaFeAsO · P4/nmm:2
- Potassium fulleride (superconductor, ordered model) K₃C₆₀ · Fm3̅