Periclase

MgO

third-order Birch-Murnaghan · Original · 2017

Why this differs from similar rows?

B3LYP value including zero-point correction (ZPC, K0=161.53 GPa); sibling row 1301 is the static value without ZPC (K0=167.01 GPa).

V₀

75.762

Å³

Unit cell

K₀

161.530

GPa

Isothermal

K′

4.010

dimensionless

Volume (V₀)

Value	Unit	Basis	Z
75.762	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	1

Formula: MgO

Conditions & method

T_ref: —
P_ref: —
Structure: B1 rocksalt (Fm-3m)
Method: first-principles DFT / ab initio
ab initio hybrid DFT (B3LYP), quasi-harmonic phonon dispersion on supercells
Sample: ab initio B3LYP with zero-point correction (ZPC)

Source

Paper: First Principles Thermodynamics of Minerals at HP–HT Conditions: MgO as a Proto…
Authors: Donato Belmonte
DOI: 10.3390/min7100183
Year: 2017
Journal: Minerals
Origin: Original (measured or fitted in the source paper)

Evidence from the paper

Table 1: T = 0 K, K_T (B3LYP) = 167.01 (static); 161.53 (value with zero-point correction, ZPC); Table 2: K'_T = 3.95 (static); 4.01 (ZPC): "The effect of zero-point motions is again non-negligible, increasing the static value from 3.95 to 4.01"; Figure 3: "Reference volume is V0 = 75.762 Å³ = 11.406 cm³/mol (T = 0 K, P = 0 GPa, including ZPC)".

Additional notes

V0 molar equivalent

11.406 cm³/mol

alpha 0 ambient

2.97 × 10^-5 K^-1 (calculated volume thermal expansion coefficient at ambient conditions)