material

V3O5F

ID:

mp-765777

DOI:

10.17188/1296282


Material Details

Final Magnetic Moment
4.000 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
-2.536 eV

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

Energy Above Hull / Atom
0.073 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
3.95 g/cm3

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

Decomposes To
V2O3F + VO2
Band Gap
0.937 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic

Band Structure

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

sign indicates spin ↑ ↓

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]
TiO2 (mp-390) <0 0 1> <0 1 0> 0.003 173.8
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.010 124.1
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.010 124.1
Bi2Se3 (mp-541837) <0 0 1> <0 1 -1> 0.018 166.8
TbScO3 (mp-31119) <0 1 0> <1 -1 0> 0.019 175.2
DyScO3 (mp-31120) <0 1 0> <1 -1 0> 0.024 175.2
Al2O3 (mp-1143) <0 0 1> <1 -1 1> 0.027 300.4
GdScO3 (mp-5690) <0 0 1> <1 0 -1> 0.029 127.8
Bi2Te3 (mp-34202) <0 0 1> <1 -1 -1> 0.035 292.0
Ga2O3 (mp-886) <1 1 1> <1 0 -1> 0.036 255.5
GaSe (mp-1943) <1 0 1> <0 1 -1> 0.037 139.0
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.041 173.8
TeO2 (mp-2125) <0 0 1> <1 0 -1> 0.046 127.8
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.047 202.2
C (mp-66) <1 1 0> <0 0 1> 0.060 89.9
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.061 292.1
AlN (mp-661) <1 1 0> <0 0 1> 0.065 134.8
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.067 115.0
Ga2O3 (mp-886) <1 0 -1> <0 1 -1> 0.070 305.8
CdS (mp-672) <0 0 1> <0 1 -1> 0.073 166.8
C (mp-48) <0 0 1> <0 1 0> 0.074 99.3
NdGaO3 (mp-3196) <1 0 0> <1 -1 -1> 0.077 87.6
TiO2 (mp-2657) <0 0 1> <1 -1 0> 0.078 150.2
Ga2O3 (mp-886) <1 0 0> <1 -1 0> 0.084 200.2
TePb (mp-19717) <1 0 0> <0 1 0> 0.089 298.0
LaF3 (mp-905) <1 0 0> <0 0 1> 0.097 269.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.098 202.2
Al (mp-134) <1 1 1> <0 1 0> 0.101 198.6
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.104 124.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.105 139.3
CdS (mp-672) <1 0 0> <1 0 -1> 0.110 230.0
TbScO3 (mp-31119) <0 0 1> <1 0 -1> 0.112 127.8
Si (mp-149) <1 1 0> <1 0 -1> 0.115 127.8
GdScO3 (mp-5690) <0 1 0> <1 -1 0> 0.115 175.2
CeO2 (mp-20194) <1 1 0> <1 0 -1> 0.117 127.8
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.122 198.6
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.123 218.4
LiNbO3 (mp-3731) <1 0 0> <1 -1 -1> 0.127 146.0
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.128 198.6
CdTe (mp-406) <1 1 0> <1 0 0> 0.132 306.3
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.133 124.1
LiGaO2 (mp-5854) <0 1 1> <1 -1 -1> 0.133 87.6
Ni (mp-23) <1 0 0> <0 0 1> 0.134 112.3
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.143 269.6
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.144 139.3
WS2 (mp-224) <0 0 1> <1 1 0> 0.145 139.3
WSe2 (mp-1821) <1 1 1> <0 1 0> 0.146 173.8
CeO2 (mp-20194) <1 1 1> <0 1 -1> 0.146 305.8
ZrO2 (mp-2858) <1 1 -1> <0 1 -1> 0.148 139.0
BN (mp-984) <1 0 0> <1 0 -1> 0.151 76.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
185 71 83 3 -9 -12
71 186 95 13 -13 13
83 95 217 -1 3 11
3 13 -1 71 6 6
-9 -13 3 6 48 -2
-12 13 11 6 -2 42
Compliance Tensor Sij (10-12Pa-1)
7.4 -1.8 -2.2 -0.5 1.3 3.4
-1.8 7.8 -2.7 -1.4 2 -2
-2.2 -2.7 6.7 1 -1.8 -1.8
-0.5 -1.4 1 14.7 -2.4 -2.1
1.3 2 -1.8 -2.4 21.9 1.5
3.4 -2 -1.8 -2.1 1.5 26
Shear Modulus GV
55 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
0.58
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InAg(WO4)2 (mp-614383) 0.4920 0.018 4
NaIn(WO4)2 (mp-25649) 0.4559 0.000 4
NaFe(WO4)2 (mp-25534) 0.5059 0.000 4
NaCr(WO4)2 (mp-18851) 0.5020 0.007 4
LiFe3(OF3)2 (mp-780814) 0.4952 0.072 4
VO2 (mp-715553) 0.5662 0.071 2
NbO2 (mp-557057) 0.6291 0.000 2
VO2 (mp-1021522) 0.6249 0.033 2
NbO2 (mp-821) 0.5807 0.005 2
TaO2 (mp-510) 0.6273 0.055 2
MgCr2O6 (mvc-2129) 0.4137 0.268 3
Mn12O7F17 (mp-850520) 0.4407 0.069 3
Mn6O5F7 (mp-763998) 0.4309 0.069 3
V3(O2F)2 (mp-765508) 0.3284 0.068 3
Mn12O7F17 (mp-779178) 0.4363 0.056 3
LaTaZnCrO6 (mvc-9887) 0.6479 0.144 5
CaCo2Te3(ClO4)2 (mp-646538) 0.6838 0.000 5
Li4ZrNb(TeO6)2 (mp-756177) 0.7443 0.058 5
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
-7.5143 eV
Corrected Energy
-76.1859 eV
-76.1859 eV = -67.6285 eV (uncorrected energy) - 5.0460 eV (MP Advanced Correction) - 3.5114 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)