Ferropericlase
(Fe0.5,Mg0.5)O (Mg x = 0.5)
third-order Birch-Murnaghan · Original · 2017
Why this differs from similar rows?
Table I, high-spin (HS) phase value for Mg x = 0.5 (K0,T=139 GPa); sibling row is the low-spin (LS) phase of the same composition, K' fixed to 4.1 for both.
V₀
138.6
a.u.³/f.u.
Formula unit
K₀
139
GPa
Isothermal
K′
4.100
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 138.6 | a.u.³/f.u. | Formula unit | — |
| 20.5384 | ų | canonical (converted) | — |
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 | 0.5 |
| FeO | 0.5 |
Formula: (Mg0.5Fe0.5)O
Conditions & method
- Tref
- 1160 K
- Pref
- —
- Structure
- B1 rocksalt (Fm-3m)
- Method
- DFT+U / DFT+DMFTDFT+DMFT total-energy calculations
- Sample
- Table I row Mg_x = 0.5, HS phase
Source
- Paper
- Pressure-induced spin-state transition of iron in magnesiowüstite (Fe,Mg)O
- Authors
- I. Leonov; Alena V. Ponomareva; Roman Nazarov; Igor A. Abrikosov
- DOI
- 10.1103/physrevb.96.075136
- Year
- 2017
- Journal
- Physical review. B./Physical review. B
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
TABLE I row Mg_x=0.5: V0=138.6 a.u.^3/f.u., K_{0,T}^{HS}=139 GPa; 'K' ≡ dK/dP is fixed to 4.1 for all Mg compositions'; fit of DFT+DMFT total-energy results to third-order Birch-Murnaghan EOS at T = 1160 K.
Additional notes
P tr GPa
49
delta V abs au3 per fu
8.6
delta V over V percent
8