Bridgmanite

(Mg0.9375Fe0.0625)SiO3, LS Fe

third-order Birch-Murnaghan · Original · 2012

Why this differs from similar rows?

Table 1(b) Model 3, low-spin Fe with a 1x2x2 supercell (Fe-Fe distance 4.7644 A); sibling rows use different Fe-Fe distances/supercells (Models 1, 2) or the high-spin state.

V₀

24.2596

cm³/mol

Molar

K₀

260.744

GPa

Unknown

K′

3.940

dimensionless

Volume (V₀)

Value	Unit	Basis	Z
24.2596	cm³/mol	Molar	—

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
MgO	0.9375
FeO	0.0625
SiO2	1

Formula: (Mg0.9375Fe0.0625)SiO3

Conditions & method

T_ref: —
P_ref: —
Structure: orthorhombic perovskite (Pbnm/Pnma)
Method: DFT+U / DFT+DMFT
first-principles LSDA+U (static, 0 K)
Sample: Table 1(b) Model 3

Source

Paper: Thermodynamic properties of (Mg,Fe2+)SiO3 perovskite at the lower-mantle pressu…
Authors: A. Metsue; Taku Tsuchiya
DOI: 10.1111/j.1365-246x.2012.05511.x
Year: 2012
Journal: Geophysical Journal International
Origin: Original (measured or fitted in the source paper)

Evidence from the paper

Table 1(b): Model 3, 1×2×2, d(Fe–Fe)=4.7644 Å, V0=24.2596 cm3 mol−1, K0=260.7441 GPa; caption: 'K' is fixed at 3.94.'

Additional notes

E0 Ry

-1974.44879

d FeFe A

4.7644

spin state

low-spin (LS)