Davemaoite
CaSiO3
third-order Birch-Murnaghan · Original · 2007
V₀
45.46
ų
Unit cell
K₀
240
GPa
Unknown
K′
4.150
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 45.46 | 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
- other / unspecified
- Method
- first-principles DFT / ab initiofirst-principles plane-wave pseudopotential (LDA, CA-PZ)
- Sample
- This work (Table 1)
Source
- Paper
- First-principles study of the elastic and thermodynamic properties of CaSiO3per…
- Authors
- Zi‐Jiang Liu; Xiao Wei Sun; Q F Chen; Ling‐Cang Cai; Haiying Wu; Suhong Ge
- DOI
- 10.1088/0953-8984/19/24/246103
- Year
- 2007
- Journal
- Journal of Physics Condensed Matter
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
The equilibrium volume, bulk modulus, and its pressure derivative are obtained by calculating the total energy and pressure for different values of the unit cell volume and by fitting the calculated data to the third-order Birch–Murnaghan (BM) equation of state. Table 1: This work | 45.46 | 240 | 4.15
Additional notes
note
Static (athermal) EOS fit from total-energy calculations