Bridgmanite
(Mg0.5Fe0.5)(Al0.5Si0.5)O3 (FA50), Fe3+ at A site, high-spin
unknown · Original · 2020
V₀
176.5
ų
Unit cell
K₀
212
GPa
Unknown
K′
3.970
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 176.5 | 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 | 0.5 |
| Fe2O3 | 0.25 |
| Al2O3 | 0.25 |
| SiO2 | 0.5 |
Formula: (Mg0.5Fe0.5)(Al0.5Si0.5)O3
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- perovskite (unspecified)
- Method
- first-principles DFT / ab initiodensity functional theory (VASP, PBE-GGA, energy cutoff 520 eV)
- Sample
- DFT calculation (PBE-GGA, VASP)
Source
- Paper
- Synthesis, Elasticity, and Spin State of an Intermediate MgSiO3‐FeAlO3 Bridgman…
- Authors
- Feng Zhu; Jiachao Liu; Xiaojing Lai; Yuming Xiao; Vitali B. Prakapenka; Wenli Bi; E. Ercan; Przemysław Dera; Bin Chen; Jie Li
- DOI
- 10.1029/2020jb019964
- Year
- 2020
- Journal
- Journal of Geophysical Research Solid Earth
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
DFT calculations give EoS parameters of V0 = 176.5(5) A³, K0 = 212(12) GPa and K0' = 3.97(33) from energy-volume fitting, in which the Fe3+ is at A site and HS
Additional notes
note
Static 0 K DFT structure calculations; authors note typical DFT overestimation of V0 and underestimation of K0 relative to experiment (Sample 2)