Post-perovskite
MgSiO3
Vinet · Cited · 2016
Why this differs from similar rows?
Oganov and Ono ab initio result using the GGA functional (Table 1); sibling row uses the LDA functional instead.
V₀
167.64
ų/cell
Formula unit
K₀
199.960
GPa
Isothermal
K′
4.541
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 167.64 | ų/cell | 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 | 1 |
| SiO2 | 1 |
Formula: MgSiO3
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- post-perovskite (CaIrO3-type, Cmcm)
- Method
- first-principles DFT / ab initioab initio (DFT, GGA)
- Sample
- Table 1 row: Oganov and Ono (Ab initio, GGA)
Source
- Paper
- Experimental and theoretical thermal equations of state of MgSiO3 post-perovski…
- Authors
- Takeshi Sakai; Haruhiko Dekura; Naohisa Hirao
- DOI
- 10.1038/srep22652
- Year
- 2016
- Journal
- Scientific Reports
- Origin
- Cited (quoted from earlier work)
Evidence from the paper
Table 1: Vinet | 167.64 | 199.96 | 4.541 | Ab initio, GGA | Oganov and Ono2
Additional notes
reference
Oganov and Ono (ref. 2)