Davemaoite
CaSiO3
third-order Birch-Murnaghan · Original · 1993
Why this differs from similar rows?
Uses smaller basis set A (6-21G), explicitly described by authors as inadequate/unreliable, giving K0 45% too high and V0 about 4% too low vs the basis-B result.
V₀
43.96
ų
Unit cell
K₀
412
GPa
Unknown
K′
—
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 43.96 | 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
- unknownperiodic Hartree-Fock (LCAO, CRYSTAL88) static internal energy vs volume, fitted to EOS
- Sample
- theoretical, small basis set A (modified 6-21G: 6-11G* Si, 6-21G O)
Source
- Paper
- Equation of state, elastic properties, and stability of CaSiO3 perovskite: Firs…
- Authors
- David Μ. Sherman
- DOI
- 10.1029/93jb02175
- Year
- 1993
- Journal
- Journal of Geophysical Research Atmospheres
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
The bulk modulus calculated using the modified 6-21G basis set (BS-A) is 412 GPa which is 45% too high. The calculated zero-pressure volume is 43.96 or about 4% to low.
Additional notes
note
Basis set A result is described by the author as inadequate/unreliable; K0 45% too high vs experiment