3.65 Å phase
MgSi(OH)6
fourth-order Birch-Murnaghan · Original · 2015
V₀
202.02
ų
Unit cell
K₀
80
GPa
Unknown
K′
3.400
dimensionless
Volume (V₀)
| Value | Unit | Basis | Z |
|---|---|---|---|
| 202.02 | 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 |
| SiO2 | 1 |
| H2O | 3 |
Formula: MgSi(OH)6
Conditions & method
- Tref
- —
- Pref
- —
- Structure
- perovskite (unspecified)
- Method
- first-principles DFT / ab initiofirst-principles DFT (GGA, PAW, VASP), static calculations
- Sample
- model crystal structure based on Wunder et al. (2011, 2012), Welch and Wunder (2012)
Source
- Paper
- Equation of state and elasticity of the 3.65 Å phase: Implications for the X-di…
- Authors
- Mainak Mookherjee; S. Speziale; Hauke Marquardt; Sandro Jahn; Bernd Wunder; Monika Koch‐Müller; Hanns‐Peter Liermann
- DOI
- 10.2138/am-2015-5312
- Year
- 2015
- Journal
- American Mineralogist
- Origin
- Original (measured or fitted in the source paper)
Evidence from the paper
Table 2 (First-principles simulation, this study): fourth | 202.02 | 80 | 3.4; The bulk modulus predicted with static calculations K0PAWGGA is equal to 80 GPa, in very good agreement with the experimental value; V0PAWGGA > V0exp by 3.8%
Additional notes
calculation details
GGA (PAW), VASP, Ecut = 1000 eV, 2×2×2 Monkhorst-Pack k-point mesh, static (athermal) conditions