Stishovite

SiO2

Vinet · Original · 2010

V₀

159

Bohr³/f.u.

Molar

K₀

305

Isothermal

K′

3.700

dimensionless

Volume (V₀)

Value	Unit	Basis	Z
159	Bohr³/f.u.	Molar	—
23.5614	Å³	canonical (converted)	—

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
SiO2	1

Formula: SiO2

Conditions & method

T_ref: 300 K
P_ref: —
Structure: rutile-type (stishovite)
Method: first-principles DFT / ab initio
QMC (DMC) static energies + DFT(WC) quasiharmonic phonons, fitted with Vinet EOS
Sample: QMC computed, Table 1

Source

Paper: Quantum Monte Carlo computations of phase stability, equations of state, and el…
Authors: K. P. Driver; R. E. Cohen; Zhigang Wu; Burkhard Militzer; Pablo López Ríos; M. D. Towler; R. J. Needs; Jayne Wilkins
DOI: 10.1073/pnas.0912130107
Year: 2010
Journal: Proceedings of the National Academy of Sciences
Origin: Original (measured or fitted in the source paper)

Evidence from the paper

TABLE 1. Computed QMC thermal equation of state parameters at ambient conditions (300 K, 0 GPa). stishovite QMC: V0 159.0(4), K0 305(20), K0' 3.7(6). 'Analytic equations of state, using the Vinet form, are obtained by fitting isotherms of the Helmholtz free energy.'

Additional notes

F0 Ha per SiO2

-35.7764(3)

alpha x1e-5 K-1

1.2(1)

Cp over R

1.71(1)

gamma

1.22(1)

2.22(1)

delta T

5.98(1)

note

K0 unit not explicitly stated in table; V0 reported per SiO2 formula unit