material

VF5

ID:

mp-766154

DOI:

10.17188/1296577


Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-2.796 eV

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

Energy Above Hull / Atom
0.031 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
2.40 g/cm3

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

Decomposes To
VF5
Band Gap
3.314 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
P4/n [85]
Hall
P 4ab 1ab
Point Group
4/m
Crystal System
tetragonal

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]
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.000 91.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.000 217.0
C (mp-66) <1 0 0> <0 0 1> 0.000 217.0
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.000 43.3
Ag (mp-124) <1 0 0> <1 1 0> 0.000 86.7
CdSe (mp-2691) <1 0 0> <1 1 0> 0.000 346.7
NaCl (mp-22862) <1 1 0> <1 0 0> 0.000 91.9
SiC (mp-7631) <1 1 0> <1 0 0> 0.001 245.1
SiC (mp-8062) <1 1 0> <1 0 0> 0.001 245.1
Al (mp-134) <1 1 0> <1 0 0> 0.001 91.9
Au (mp-81) <1 0 0> <1 1 0> 0.001 86.7
GaSb (mp-1156) <1 0 0> <1 1 0> 0.001 346.7
SiC (mp-8062) <1 0 0> <1 1 0> 0.001 173.3
SiC (mp-7631) <1 1 1> <1 0 0> 0.001 245.1
TePb (mp-19717) <1 1 0> <1 0 0> 0.001 61.3
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.001 265.6
ZnO (mp-2133) <1 0 1> <1 0 1> 0.001 159.4
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.001 337.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.001 43.4
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.001 217.0
CdS (mp-672) <1 0 0> <1 0 1> 0.002 318.7
PbSe (mp-2201) <1 0 0> <1 1 0> 0.002 346.7
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.002 346.7
CdTe (mp-406) <1 1 1> <1 1 0> 0.002 303.3
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.002 61.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.002 303.3
InSb (mp-20012) <1 1 1> <1 1 0> 0.002 303.3
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.003 212.5
InAs (mp-20305) <1 0 0> <1 1 0> 0.003 346.7
BN (mp-984) <1 1 1> <1 0 0> 0.003 306.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.003 337.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.003 183.9
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.004 122.6
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.004 216.7
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.004 43.3
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.004 91.9
AlN (mp-661) <1 1 0> <1 0 0> 0.005 245.1
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.005 318.7
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.005 265.6
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.005 159.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.005 153.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.006 153.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.006 43.4
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.006 91.9
BN (mp-984) <0 0 1> <1 0 0> 0.006 153.2
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.006 265.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.006 265.6
CdS (mp-672) <0 0 1> <1 1 0> 0.007 303.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.007 216.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.007 43.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
11 4 4 0 0 0
4 8 5 0 0 0
4 5 8 -0 0 0
0 0 -0 4 0 0
0 0 0 0 3 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
110.8 -33.8 -33.8 0 0 0
-33.8 193.1 -96.4 -23.7 0 0
-33.8 -96.4 193.1 23.7 0 0
0 -23.7 23.7 228.5 0 0
0 0 0 0 385.1 0
0 0 0 0 0 385.1
Shear Modulus GV
3 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
12
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv F
Final Energy/Atom
-5.2128 eV
Corrected Energy
-65.9173 eV
-65.9173 eV = -62.5533 eV (uncorrected energy) - 3.3640 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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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)