post-aragonite CaCO3-Pmmn
CaCO3
third-order Birch-Murnaghan · Cited · 2020
Why this differs from similar rows?
Table 1 row citing Marcondes et al. (2016) DFT-LDA 0 K results; sibling row cites a different original study/method (Oganov et al. 2006, DFT-GGA).
V₀
97.76
ų
Unit cell
K₀
122
GPa
Isothermal
K′
3.732
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 97.76 | ų | Unit cell | — |
Reported value and unit are preserved as extracted. Z (formula units per cell) is not stored yet, so molar ↔ ų/f.u. conversion is not applied automatically.
Composition
| Oxide | Molar |
|---|---|
| CaO | 1 |
| CO2 | 1 |
Formula: CaCO3
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- other / unspecified
- Method
- first-principles DFT / ab initioDFT-LDA (results from 0 K)
- Sample
- Marcondes et al. (2016), DFT-LDA (Table 1)
Source
- Paper
- Thermal equation of state of post-aragonite CaCO3-Pmmn
- Authors
- Mingda Lv; Jiachao Liu; Eran Greenberg; Vitali B. Prakapenka; Susannah M. Dorfman
- DOI
- 10.2138/am-2020-7279
- Year
- 2020
- Journal
- American Mineralogist
- Origin
- Cited (quoted from earlier work)
Evidence from the paper
Table 1: 97.76 | 122 | 3.732 | DFT-LDA | Marcondes et al. (2016); footnote c: Results are from 0 K.
Additional notes
additional elastic
K_S0 = 122 GPa, G0 = 56 GPa, rho0 = 3.4 g/cm3 (Marcondes et al. 2016)