Periclase

MgO

none (not an EOS fit) · Original · 1994

Why this differs from similar rows?

Table I, uncorrelated Hartree-Fock result with basis set [8511/8411]; sibling rows use different basis sets and/or add correlation corrections (CS, P86, P91).

V₀

—

Unknown basis

K₀

180

GPa

Unknown

K′

—

dimensionless

Volume (V₀)

Value	Unit	Basis	Z
—	—	Unknown basis	—

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	1

Formula: MgO

Conditions & method

T_ref: —
P_ref: —
Structure: B1 rocksalt (Fm-3m)
Method: first-principles DFT / ab initio
ab initio periodic Hartree-Fock (CRYSTAL92)
Sample: Table I, basis [8511/8411]

Source

Paper: Ab initiodetermination of the bulk properties of MgO
Authors: Maureen I. McCarthy; N. M. Harrison
DOI: 10.1103/physrevb.49.8574
Year: 1994
Journal: Physical review. B, Condensed matter
Origin: Original (measured or fitted in the source paper)

Evidence from the paper

Table I: [8511/8411] a (Å) 4.205 (+0.36), B (GPa) 180 (+9.4). 'The reported elastic constants were obtained from polynomial fits of the energetics converged with respect to polynomial order.'

Additional notes

lattice parameter a

4.205 Å

C11

351 GPa

C12

94 GPa

C44

187 GPa

note

Static HF calculation; bulk modulus from polynomial energy-strain fit, not a formal P-V EOS fit; no V0 (volume) or K' reported