Davemaoite
CaSiO3
Birch-Murnaghan (order unspecified) · Original · 1996
Why this differs from similar rows?
Static-lattice LAPW calculation with RKmax=7 basis-set cutoff (Table 1); sibling rows use RKmax=8 or RKmax=9, giving slightly different converged EOS values.
V₀
45.04
ų
Unit cell
K₀
241.800
GPa
Isothermal
K′
4.150
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 45.04 | 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 |
|---|---|
| CaO | 1 |
| SiO2 | 1 |
Formula: CaSiO3
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- cubic perovskite (Pm-3m)
- Method
- first-principles DFT / ab initiofirst-principles LAPW (DFT-LDA), static lattice E-V fit
- Sample
- LAPW(7) static lattice calculation, Table 1
Source
- Paper
- First‐principles calculation of the equation‐of‐state, stability, and polar opt…
- Authors
- A. V. G. Chizmeshya; George H. Wolf; Paul F. McMillan
- DOI
- 10.1029/96gl02624
- Year
- 1996
- Journal
- Geophysical Research Letters
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
Table 1: Summary of static lattice equation of state parameters for ab initio calculations. LAPW(7): E0 = -1192.56271 Hartree, V0 = 45.04 Å3, K0 = 241.8 GPa, K0' = 4.15.
Additional notes
E0 Hartree
-1192.56271
RKmax
7