List Calcite
General Information
Chemical formula: CaCO3Number 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
No available atom coordinates input card. Please contact admin.Equation of State
3rd-order Birch-Murnaghan
| V0 (Å3) | 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