material

V3(O2F)2

ID:

mp-765508

DOI:

10.17188/1296089


Material Details

Final Magnetic Moment
5.000 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
-2.664 eV

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

Energy Above Hull / Atom
0.068 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
3.89 g/cm3

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

Decomposes To
VOF + V2O3F
Band Gap
1.219 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 ↑ ↓

  • 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]
LiNbO3 (mp-3731) <1 0 0> <1 -1 -1> 0.004 147.3
C (mp-48) <1 0 0> <1 -1 0> 0.006 77.2
ZrO2 (mp-2858) <1 1 1> <0 1 -1> 0.010 255.6
LiNbO3 (mp-3731) <1 0 1> <1 -1 0> 0.010 77.2
YAlO3 (mp-3792) <0 1 0> <1 -1 1> 0.012 38.8
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.017 156.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.020 114.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.022 114.5
Mg (mp-153) <1 0 0> <1 -1 1> 0.023 116.4
AlN (mp-661) <1 1 0> <1 1 0> 0.027 190.2
Cu (mp-30) <1 1 1> <0 1 0> 0.030 203.7
AlN (mp-661) <0 0 1> <1 1 0> 0.032 237.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.032 114.5
NdGaO3 (mp-3196) <1 0 0> <1 -1 -1> 0.032 88.4
KCl (mp-23193) <1 1 0> <1 -1 1> 0.032 116.4
GaSb (mp-1156) <1 1 0> <0 0 1> 0.035 274.8
LiGaO2 (mp-5854) <1 1 1> <1 1 -1> 0.040 166.6
CdSe (mp-2691) <1 1 0> <0 0 1> 0.047 274.8
TeO2 (mp-2125) <0 1 0> <1 -1 -1> 0.047 206.2
Ni (mp-23) <1 0 0> <0 0 1> 0.048 183.2
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.056 127.3
LiAlO2 (mp-3427) <1 1 0> <1 -1 1> 0.057 232.8
Ni (mp-23) <1 1 0> <1 -1 1> 0.057 155.2
LiGaO2 (mp-5854) <1 1 0> <1 -1 1> 0.060 194.0
MgO (mp-1265) <1 1 0> <1 -1 1> 0.061 77.6
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.061 203.7
GaN (mp-804) <1 1 0> <1 -1 -1> 0.066 29.5
TiO2 (mp-390) <1 0 1> <1 -1 -1> 0.076 117.8
LiTaO3 (mp-3666) <1 0 1> <1 -1 0> 0.078 77.2
GaAs (mp-2534) <1 0 0> <0 1 1> 0.078 196.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.083 114.5
BaTiO3 (mp-5986) <1 1 0> <1 -1 -1> 0.084 117.8
SrTiO3 (mp-4651) <1 0 0> <1 -1 -1> 0.087 88.4
LiTaO3 (mp-3666) <1 0 0> <1 -1 -1> 0.092 147.3
SiC (mp-7631) <1 0 1> <0 1 1> 0.092 235.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.096 297.7
CdS (mp-672) <1 0 1> <1 -1 0> 0.107 231.5
GaSb (mp-1156) <1 0 0> <0 0 1> 0.108 114.5
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.110 152.8
Si (mp-149) <1 1 1> <0 1 -1> 0.113 312.4
GaP (mp-2490) <1 1 1> <0 1 -1> 0.114 312.4
CeO2 (mp-20194) <1 1 1> <0 1 -1> 0.116 312.4
NdGaO3 (mp-3196) <1 0 1> <1 -1 -1> 0.117 265.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.119 274.8
MgO (mp-1265) <1 1 1> <1 -1 1> 0.119 155.2
GaN (mp-804) <1 1 1> <0 1 0> 0.119 152.8
Ga2O3 (mp-886) <1 1 1> <0 1 0> 0.127 254.6
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.129 127.3
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.131 229.1
Ga2O3 (mp-886) <1 0 1> <1 -1 1> 0.132 232.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
162 86 64 0 -21 -9
86 197 82 12 -12 9
64 82 194 5 -11 -6
0 12 5 55 -2 1
-21 -12 -11 -2 52 -1
-9 9 -6 1 -1 46
Compliance Tensor Sij (10-12Pa-1)
9 -3.3 -1.4 0.9 2.7 2.3
-3.3 7.6 -2.2 -1.4 -0.2 -2.3
-1.4 -2.2 6.6 -0.1 0.4 0.9
0.9 -1.4 -0.1 18.7 0.9 0.2
2.7 -0.2 0.4 0.9 20.4 1
2.3 -2.3 0.9 0.2 1 22.7
Shear Modulus GV
52 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
108
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv O F
Final Energy/Atom
-7.3266 eV
Corrected Energy
-73.7941 eV
-73.7941 eV = -65.9390 eV (uncorrected energy) - 5.0460 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
User remarks:
  • supplementary compounds from MIT matgen database

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)