Davemaoite
CaSiO3
Birch-Murnaghan (order unspecified) · Original · 1996
Why this differs from similar rows?
Thermally-corrected LAPW(9) fit with K0' free (unconstrained, =4.29, per the abstract and Table 2); sibling row instead fixes K0' to 4 on the same underlying data.
V₀
45.62
ų
Unit cell
K₀
227
GPa
Isothermal
K′
4.290
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 45.62 | 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
- 300 K
- Pref
- —
- Structure
- cubic perovskite (Pm-3m)
- Method
- first-principles DFT / ab initiofirst-principles LAPW (DFT-LDA) with 300 K thermal (vibrational) free energy correction via electron-gas VIB lattice dynamics
- Sample
- LAPW(9) thermally corrected (300 K), unconstrained fit, Table 2
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
Abstract: 'A Birch-Murnaghan fit to the computed energy-volume relation of the cubic phase yields values of Vo = 45.62 Å3, Ko = 227 GPa, and Ko' = 4.29 for the thermally-corrected equation-of-state parameters.' Table 2: LAPW(9): E0 = -1192.54973 Hartree, V0 = 45.62 Å3, K0 = 227.0 GPa, K0' = 4.29.
Additional notes
E0 Hartree
-1192.54973