Post-perovskite
(Mg.5Fe.5)SiO3
third-order Birch-Murnaghan · Original · 2005
V₀
42.74
ų/f.u.
Formula unit
K₀
206
GPa
Isothermal
K′
4.230
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 42.74 | ų/f.u. | Formula unit | — |
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 |
| SiO2 | 1 |
Formula: (Mg.5Fe.5)SiO3
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- post-perovskite (CaIrO3-type, Cmcm)
- Method
- first-principles DFT / ab initiofirst-principles static spin-polarized calculation (DFT-LDA)
- Sample
- —
Source
- Paper
- Effect of chemistry on the stability and elasticity of the perovskite and post‐…
- Authors
- Razvan Caracas; R. E. Cohen
- DOI
- 10.1029/2005gl023164
- Year
- 2005
- Journal
- Geophysical Research Letters
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
Table 1, (Mg.5Fe.5)SiO3 ppv: V0 = 42.74 Å^3/3 O atoms, K0 = 206 GPa, K' = 4.23. For the Fe-bearing compositions we perform spin-polarized calculations.
Additional notes
exchange correlation
LDA
magnetic state
FM computations were performed for (Mg0.5Fe0.5)SiO3
note
Static (athermal) calculation; no GGA values reported for this composition