Periclase
MgO
third-order Birch-Murnaghan · Original · 2003
Why this differs from similar rows?
Table I, static GGA calculation using a projector augmented-wave (PAW) potential with large-core Mg; sibling rows use ECP potentials, small-core Mg, or a pressure-corrected fit.
V₀
76.049
ų
Unit cell
K₀
154.183
GPa
Unknown
K′
4.141
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 76.049 | 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 |
|---|---|
| MgO | 1 |
Formula: MgO
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- B1 rocksalt (Fm-3m)
- Method
- first-principles DFT / ab initioDFT-GGA, projector augmented-wave (large-core Mg), static calculation
- Sample
- Table I: PAW, Large-core Mg (GGA static calculation)
Source
- Paper
- All-electron and pseudopotential study of MgO: Equation of state, anharmonicity…
- Authors
- Artem R. Oganov; Peter I. Dorogokupets
- DOI
- 10.1103/physrevb.67.224110
- Year
- 2003
- Journal
- Physical review. B, Condensed matter
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
TABLE I. Static equation of state of MgO from different GGA calculations. PAW, Large-core Mg | 76.049 | 154.183 | 4.141.