post-aragonite CaCO3-Pmmn
CaCO3
third-order Birch-Murnaghan · Cited · 2020
Why this differs from similar rows?
Table 1 row citing Oganov et al. (2006) DFT-GGA 0 K results; sibling row cites a different original study/method (Marcondes et al. 2016, DFT-LDA).
V₀
109.74
ų
Unit cell
K₀
65.400
GPa
Isothermal
K′
4.940
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 109.74 | 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-GGA (results from 0 K)
- Sample
- Oganov et al. (2006), DFT-GGA (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: 109.74 | 65.4 | 4.94 | DFT-GGA | Oganov et al. (2006); footnote c: Results are from 0 K.