Bridgmanite
(Mg0.9375Fe0.0625)SiO3, HS Fe
third-order Birch-Murnaghan · Original · 2012
Why this differs from similar rows?
Table 1(a) Model 1, high-spin Fe with a 2x2x1 supercell (Fe-Fe distance 6.8794 A); sibling rows use different Fe-Fe distances/supercells (Models 2, 3) or the low-spin state.
V₀
24.3325
cm³/mol
Molar
K₀
259.341
GPa
Unknown
K′
3.940
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 24.3325 | cm³/mol | Molar | — |
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 | 0.9375 |
| FeO | 0.0625 |
| SiO2 | 1 |
Formula: (Mg0.9375Fe0.0625)SiO3
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- orthorhombic perovskite (Pbnm/Pnma)
- Method
- DFT+U / DFT+DMFTfirst-principles LSDA+U (static, 0 K)
- Sample
- Table 1(a) Model 1
Source
- Paper
- Thermodynamic properties of (Mg,Fe2+)SiO3 perovskite at the lower-mantle pressu…
- Authors
- A. Metsue; Taku Tsuchiya
- DOI
- 10.1111/j.1365-246x.2012.05511.x
- Year
- 2012
- Journal
- Geophysical Journal International
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
Table 1(a): Model 1, 2×2×1, d(Fe–Fe)=6.8794 Å, V0=24.3325 cm3 mol−1, K0=259.3412 GPa; caption: 'The Fe–Fe interatomic distance, volume, bulk modulus and energy at 0 GPa and 0 K are provided for each investigated models. K' is fixed at 3.94.'
Additional notes
E0 Ry
-1974.55147
d FeFe A
6.8794
spin state
high-spin (HS)