Davemaoite
CaSiO3
Birch-Murnaghan (order unspecified) · Cited · 1996
Why this differs from similar rows?
PHF (Sherman, 1993) thermally-corrected fit with K0' fixed to 4 (constrained fit, denoted by asterisk); sibling row uses the same PHF data but fits K0' freely (4.45).
V₀
45.43
ų
Unit cell
K₀
290.500
GPa
Isothermal
K′
4
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 45.43 | 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
- unknownperiodic Hartree-Fock (PHF) with 300 K thermal correction
- Sample
- PHF* thermally corrected (300 K), constrained fit K0'=4 (Sherman, 1993), 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
- Cited (quoted from earlier work)
Evidence from the paper
Table 2: PHF a* (Sherman, 1993. Non-relativistic total energy; constrained EoS fit with K0' = 4): E0 = -1190.67640 Hartree, V0 = 45.43 Å3, K0 = 290.5 GPa, K0' = 4.00.
Additional notes
E0 Hartree
-1190.6764
reference
Sherman [1993]
note
thermal correction applied as in the LAPW calculation of the present study