material

VOF

ID:

mp-764322

DOI:

10.17188/1294767


Material Details

Final Magnetic Moment
8.000 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
-2.770 eV

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

Energy Above Hull / Atom
0.076 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
4.36 g/cm3

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

Decomposes To
VOF
Band Gap
1.529 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
Fddd [70]
Hall
F 2 2 1d
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaP (mp-2490) <1 1 1> <0 1 0> 0.015 263.1
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.016 263.1
InP (mp-20351) <1 0 0> <1 0 1> 0.024 282.9
Mg (mp-153) <1 0 1> <0 1 1> 0.034 170.1
GaN (mp-804) <1 0 0> <1 1 0> 0.036 101.5
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.052 328.9
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.058 131.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.063 215.8
Au (mp-81) <1 1 0> <0 1 0> 0.067 197.3
CsI (mp-614603) <1 1 0> <0 1 0> 0.075 263.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.080 107.9
C (mp-66) <1 1 0> <0 1 0> 0.087 197.3
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.092 188.6
CdS (mp-672) <1 1 0> <0 1 0> 0.094 197.3
Ag (mp-124) <1 1 0> <0 1 0> 0.105 197.3
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.110 188.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.112 161.8
Mg (mp-153) <1 1 0> <0 1 0> 0.117 263.1
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.121 282.9
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.128 263.1
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.132 188.6
CdS (mp-672) <1 0 0> <0 1 1> 0.148 85.1
GaN (mp-804) <1 0 1> <0 1 1> 0.149 170.1
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.149 215.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.149 161.8
Al (mp-134) <1 0 0> <0 0 1> 0.152 161.8
Si (mp-149) <1 1 1> <0 1 0> 0.156 263.1
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.158 328.9
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.165 263.1
AlN (mp-661) <1 0 0> <0 1 1> 0.172 255.2
Cu (mp-30) <1 0 0> <0 0 1> 0.183 323.7
C (mp-66) <1 0 0> <0 0 1> 0.188 323.7
WS2 (mp-224) <1 0 1> <0 1 0> 0.193 328.9
Au (mp-81) <1 0 0> <1 0 1> 0.199 282.9
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.202 282.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.204 215.8
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.209 282.9
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.215 94.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.216 269.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.216 269.7
TiO2 (mp-390) <1 0 0> <0 1 0> 0.219 263.1
SiC (mp-11714) <1 0 0> <0 1 1> 0.223 255.2
InP (mp-20351) <1 1 0> <0 1 0> 0.227 197.3
CsI (mp-614603) <1 0 0> <1 0 1> 0.236 188.6
Mg (mp-153) <1 0 0> <1 1 0> 0.241 101.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.248 269.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.253 232.1
PbS (mp-21276) <1 0 0> <1 0 1> 0.256 282.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.263 154.7
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.264 328.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
287 131 134 0 0 0
131 305 90 0 0 0
134 90 250 0 0 0
0 0 0 47 0 0
0 0 0 0 43 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
5.3 -1.6 -2.3 0 0 0
-1.6 4.2 -0.6 0 0 0
-2.3 -0.6 5.4 0 0 0
0 0 0 21.2 0 0
0 0 0 0 23 0
0 0 0 0 0 28.3
Shear Modulus GV
58 GPa
Bulk Modulus KV
173 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
170 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
171 GPa
Elastic Anisotropy
0.68
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsK2AuO2 (mp-557807) 0.7354 0.000 4
Pt5Se4 (mp-29767) 0.6606 0.000 2
LiCuS (mp-774736) 0.5499 0.001 3
BiOF (mp-761108) 0.1618 0.100 3
InOF (mp-27175) 0.1385 0.000 3
GdOF (mp-779592) 0.1400 0.066 3
FeOF (mp-765125) 0.2335 0.079 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv O F
Final Energy/Atom
-7.1227 eV
Corrected Energy
-95.0101 eV
-95.0101 eV = -85.4729 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)