Periclase
MgO
third-order Birch-Murnaghan · Original · 2017
Why this differs from similar rows?
Static B3LYP value with no zero-point correction (K0=167.01 GPa); sibling row 1302 includes zero-point correction, lowering K0 to 161.53 GPa.
V₀
75.762
ų
Unit cell
K₀
167.010
GPa
Isothermal
K′
3.950
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 75.762 | ų | Unit cell | — |
Reported value and unit are preserved as extracted. Z (formula units per cell) is not stored yet, so molar ↔ ų/f.u. conversion is not applied automatically.
Composition
| Oxide | Molar |
|---|---|
| MgO | 1 |
Formula: MgO
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- B1 rocksalt (Fm-3m)
- Method
- first-principles DFT / ab initioab initio hybrid DFT (B3LYP), CRYSTAL14, all-electron Gaussian basis
- Sample
- ab initio B3LYP static lattice
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
"K_T is lowered by ~5.5 GPa (i.e., ~3.3%) with respect to the B3LYP static value (i.e., K0 = 167.01 GPa)"; Table 2: T = 0 K, K'_T (B3LYP) = 3.95 (static value); Table 4: "Reference volume is V0 = 75.762 ų (T = 0 K, P = 0 GPa)"; "Computed by fitting ab initio Ust-V data with BM3-EOS".
Additional notes
note
Static (no zero-point) values; Figure 3 also quotes V0 = 75.762 ų = 11.406 cm³/mol described as 'including ZPC', so the reference volume attribution to static vs ZPC is ambiguous in the text.
V0 molar equivalent
11.406 cm³/mol