Ferropericlase

(Mg0.9375Fe0.0625)O

third-order Birch-Murnaghan · Original · 2020

Why this differs from similar rows?

Table I value for the high-spin (HS) state with iron ions modeled as 11th neighbors (11nn); sibling rows cover LS/MS spin states and the 2nn configuration.

V₀

74.38

Å³

Unit cell

K₀

171

GPa

Unknown

K′

4.160

dimensionless

Volume (V₀)

Value	Unit	Basis	Z
74.38	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
MgO	0.9375
FeO	0.0625

Formula: (Mg0.9375Fe0.0625)O

Conditions & method

T_ref: —
P_ref: —
Structure: B1 rocksalt (Fm-3m)
Method: DFT+U / DFT+DMFT
static ab initio DFT LSDA+Usc calculation
Sample: 6Fp, 11nn Fe configuration, HS state

Source

Paper: Phonon dispersion throughout the iron spin crossover in ferropericlase
Authors: Michel L. Marcondes; Fawei Zheng; Renata M. Wentzcovitch
DOI: 10.1103/physrevb.102.104112
Year: 2020
Journal: Physical review. B./Physical review. B
Origin: Original (measured or fitted in the source paper)

Evidence from the paper

TABLE I. Equation of state parameters obtained in static LSDA +Usc calculations in Fp. XFe 0.0625 (11nn), HS: V0 (Å3) 74.38, K0 (GPa) 171.0, K0' 4.16.

Additional notes

conditions

static (0 K) calculation

spin state

high spin (HS)

iron configuration

iron ions as 11th neighbors (11nn)