List Calcite

General Information

Chemical formula: CaCO3
Number of formula in unit cell: 6
Space group: #167, R3̅c
Lattice parameters:
a (Å) b (Å) c (Å) α (°) β (°) γ (°) volume (Å3)
4.98 4.98 17.192 90 90 120 369.246

Atom Coordinates

Inequivalent atomic positions

Atom x y z site
Ca 0.00000 0.00000 0.00000 0.00500
C 0.00000 0.00000 0.25000 0.06500
O1 0.26100 0.00000 0.25000 0.06500

Atoms in primitive cells

Atom x y z
1 Ca 0.00000 0.00000 0.00000
2 Ca 0.50000 0.50000 0.50000
3 C 0.25000 0.25000 0.25000
4 C 0.75000 0.75000 0.75000
5 O 0.51100 0.98900 0.25000
6 O 0.48900 0.01100 0.75000
7 O 0.25000 0.51100 0.98900
8 O 0.75000 0.48900 0.01100
9 O 0.98900 0.25000 0.51100
10 O 0.01100 0.75000 0.48900

Crystal Structure

3D Interactive Structure


Structure source: Calcite

Input download

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Equation of State

3rd-order Birch-Murnaghan

V03) B0 (GPa) B0
367.789 73.46 4

Pressure range: 0-2 GPa

Ref: Redfern, S. A. T., & Angel, R. J. (1999). High-pressure behaviour and equation of state of calcite, CaCO3. Contributions to Mineralogy and Petrology, 134(1), 102–106. https://doi.org/10.1007/s004100050471





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