Ferropericlase
(Mg0.96875Fe0.03125)O
third-order Birch-Murnaghan · Original · 2020
V₀
73.66
ų
Unit cell
K₀
172.100
GPa
Unknown
K′
4.150
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 73.66 | 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 | 0.96875 |
| FeO | 0.03125 |
Formula: (Mg0.96875Fe0.03125)O
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- B1 rocksalt (Fm-3m)
- Method
- DFT+U / DFT+DMFTstatic ab initio DFT LSDA+Usc calculation
- Sample
- 3Fp, LS state, 64-atom supercell with one Fe
Source
- Paper
- Phonon dispersion throughout the iron spin crossover in ferropericlase
- Authors
- Michel L. Marcondes; Fawei Zheng; Renata M. Wentzcovitch
- DOI
- 10.1103/physrevb.102.104112
- Year
- 2020
- Journal
- Physical review. B./Physical review. B
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
TABLE I. Equation of state parameters obtained in static LSDA +Usc calculations in Fp. XFe 0.031 25, LS: V0 (Å3) 73.66, K0 (GPa) 172.1, K0' 4.15. 'The energy vs volume curve was fitted to a third-order finite strain equation of state [31].'
Additional notes
conditions
static (0 K) calculation
spin state
low spin (LS)