Davemaoite

CaSiO3

third-order Birch-Murnaghan · Original · 1998

V₀

45.34

Å³

Unit cell

K₀

241

GPa

Unknown

K′

4.140

dimensionless

Volume (V₀)

Value	Unit	Basis	Z
45.34	Å³	Unit cell	—

Reported value and unit are preserved as extracted. Z (formula units per cell) is not stored yet, so molar ↔ Å³/f.u. conversion is not applied automatically.

Composition

Oxide	Molar
CaO	1
SiO2	1

Formula: CaSiO3

Conditions & method

T_ref: —
P_ref: —
Structure: cubic perovskite (Pm-3m)
Method: first-principles DFT / ab initio
plane wave pseudopotential method within the local density approximation (DFT), static calculation
Sample: first-principles calculation, this study

Source

Paper: First‐principles determination of elastic properties of CaSiO3 perovskite at lo…
Authors: Bijaya B. Karki; Jason Crain
DOI: 10.1029/98gl51952
Year: 1998
Journal: Geophysical Research Letters
Origin: Original (measured or fitted in the source paper)

Evidence from the paper

A third-order Birch-Murnaghan fit to the calculated pressure-volume data gives zero pressure volume, V0 = 45.34 Å3, and bulk modulus, K0 = 241 GPa, and its pressure derivative, K'0 = 4.14; Table 1: This study a0 = 3.566 Å, K0 = 241 GPa, K0' = 4.14

Additional notes

a0 lattice constant

3.566 Å

zero pressure elastic constants

c11 = 367, c12 = 168, c44 = 229 GPa

isotropic bulk modulus K

234 GPa

isotropic shear modulus G

164 GPa (Hashin-Shtrikman averaging)

pressure range

up to 140 GPa

Pulay stress correction

≈ -5.0 GPa at zero pressure