Periclase
MgO
none (not an EOS fit) · Original · 1994
Why this differs from similar rows?
Table III, Hartree-Fock plus P91 correlation correction with the polarized basis [8511*/8411*]; sibling rows use different correlation functionals or the unpolarized basis.
V₀
—
Unknown basis
K₀
205
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 ↔ 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
- unknowna posteriori correlation-corrected periodic Hartree-Fock (P91 functional, CRYSTAL92)
- Sample
- Table III, basis [8511*/8411*], HF+P91
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 III: HF+P91 a (Å) 4.086 (-2.5), B (GPa) 205 (+24.5).
Additional notes
lattice parameter a
4.086 Å
C11
461 GPa
C12
77 GPa
C44
180 GPa