material

V2H

ID:

mp-642659

DOI:

10.17188/1280144


Tags: Divanadium hydride - beta

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
-0.181 eV

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

Energy Above Hull / Atom
0.011 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
5.89 g/cm3

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

Decomposes To
V2H
Band Gap
0.000 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
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]
Au (mp-81) <1 0 0> <0 0 1> 0.000 34.8
GaN (mp-804) <1 1 0> <1 1 1> 0.001 262.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.003 278.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.006 243.6
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.012 262.6
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.013 157.6
GaTe (mp-542812) <1 0 1> <1 1 1> 0.015 197.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.019 174.0
Ag (mp-124) <1 0 0> <0 0 1> 0.019 34.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.023 278.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.024 174.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.028 313.3
AlN (mp-661) <1 1 0> <1 1 1> 0.028 328.3
GaN (mp-804) <1 0 1> <0 0 1> 0.029 208.8
CdS (mp-672) <0 0 1> <0 0 1> 0.033 243.6
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.045 328.3
Mg (mp-153) <1 1 0> <1 1 1> 0.048 262.6
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.053 210.2
TePb (mp-19717) <1 0 0> <0 0 1> 0.054 174.0
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.063 278.4
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.067 278.3
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.067 354.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.067 174.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.068 139.2
GaSe (mp-1943) <1 1 0> <1 0 0> 0.076 118.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.078 167.0
GaN (mp-804) <0 0 1> <0 0 1> 0.079 313.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.079 313.3
Mg (mp-153) <1 0 1> <0 0 1> 0.081 208.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.082 313.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.085 174.0
WS2 (mp-224) <1 0 0> <1 0 0> 0.087 314.9
Au (mp-81) <1 1 0> <0 0 1> 0.095 174.0
InSb (mp-20012) <1 1 0> <1 0 0> 0.098 314.9
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.101 278.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.110 174.0
C (mp-48) <1 1 0> <1 0 0> 0.113 236.2
Ge (mp-32) <1 1 1> <0 0 1> 0.115 174.0
CdTe (mp-406) <1 1 0> <1 0 0> 0.119 314.9
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.120 354.2
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.122 210.2
ZnO (mp-2133) <1 0 0> <1 1 1> 0.128 262.6
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.129 315.3
BN (mp-984) <1 0 0> <1 0 1> 0.132 210.2
CsI (mp-614603) <1 0 0> <0 0 1> 0.133 313.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.144 157.4
GaP (mp-2490) <1 1 1> <1 0 0> 0.145 157.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.146 157.4
TiO2 (mp-390) <1 0 1> <0 0 1> 0.146 278.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.150 278.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
302 140 120 0 0 0
140 302 120 0 0 0
120 120 368 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.7 -0.9 0 0 0
-1.7 4.5 -0.9 0 0 0
-0.9 -0.9 3.3 0 0 0
0 0 0 17.7 0 0
0 0 0 0 17.7 0
0 0 0 0 0 58.3
Shear Modulus GV
65 GPa
Bulk Modulus KV
193 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
192 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
2.51
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: V_pv H
Final Energy/Atom
-7.3129 eV
Corrected Energy
-87.7551 eV
-87.7551 eV = -87.7551 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 61422
  • 60511

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)