material

ZrVF6

ID:

mp-557686

DOI:

10.17188/1269956


Tags: Vanadium(II) hexafluorozirconate Vanadium(II) zirconium fluoride

Material Details

Final Magnetic Moment
3.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-3.694 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
2.98 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
2.409 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.003 275.5
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.011 292.2
Ag (mp-124) <1 1 1> <1 1 1> 0.011 119.3
Ag (mp-124) <1 1 0> <1 1 0> 0.012 97.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.015 119.3
Ag (mp-124) <1 0 0> <1 0 0> 0.015 68.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.016 137.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.022 275.5
Al (mp-134) <1 0 0> <1 0 0> 0.024 275.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.030 137.8
Mg (mp-153) <1 0 1> <1 0 0> 0.032 206.7
Au (mp-81) <1 1 1> <1 1 1> 0.046 119.3
Au (mp-81) <1 1 0> <1 1 0> 0.050 97.4
C (mp-66) <1 1 0> <1 1 0> 0.053 292.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.053 275.5
Au (mp-81) <1 0 0> <1 0 0> 0.062 68.9
Ni (mp-23) <1 1 0> <1 1 0> 0.071 292.2
Cu (mp-30) <1 1 0> <1 1 0> 0.074 292.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.091 275.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.095 292.2
Mg (mp-153) <1 1 1> <1 0 0> 0.095 275.5
GaN (mp-804) <1 1 1> <1 0 0> 0.137 275.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.144 275.5
GaN (mp-804) <1 0 1> <1 0 0> 0.150 206.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.172 275.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.204 292.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.252 275.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.257 137.8
Si (mp-149) <1 0 0> <1 0 0> 0.307 275.5
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.313 292.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.319 275.5
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.352 238.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.359 275.5
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.406 119.3
InP (mp-20351) <1 1 0> <1 1 0> 0.424 97.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.441 97.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.490 292.2
InP (mp-20351) <1 0 0> <1 0 0> 0.524 68.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.545 68.9
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.591 194.8
Ge (mp-32) <1 1 0> <1 1 0> 0.593 97.4
CdS (mp-672) <1 0 0> <1 1 0> 0.660 292.2
Ge (mp-32) <1 0 0> <1 0 0> 0.733 68.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.742 97.4
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.806 275.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.814 194.8
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.831 292.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.842 97.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.861 194.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.917 68.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
194 11 11 0 0 0
11 194 11 0 0 0
11 11 194 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
5.2 -0.3 -0.3 0 0 0
-0.3 5.2 -0.3 0 0 0
-0.3 -0.3 5.2 0 0 0
0 0 0 77.3 0 0
0 0 0 0 77.3 0
0 0 0 0 0 77.3
Shear Modulus GV
44 GPa
Bulk Modulus KV
72 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
72 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
6.26
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Zr_sv V_pv F
Final Energy/Atom
-6.7529 eV
Corrected Energy
-55.7050 eV
-55.7050 eV = -54.0230 eV (uncorrected energy) - 1.6820 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 73354
  • 94454

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)