material

VH2
ID:

mp-24728
DOI:

10.17188/1200212

Tags: Vanadium hydride (1/2) Deuterium vanadium (2/1)

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.306 eV

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

Energy Above Hull / Atom
0.000 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
4.70 g/cm3

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

Decomposes To
Stable
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 56191 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

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

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Ni (mp-23) <1 0 0> <1 0 0> 0.000 159.9
InP (mp-20351) <1 0 0> <1 0 0> 0.001 35.5
InP (mp-20351) <1 1 0> <1 1 0> 0.001 50.2
CdS (mp-672) <1 0 1> <1 0 0> 0.005 195.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.007 319.8
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.010 150.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.011 276.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.023 226.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.024 88.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.028 266.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.029 71.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.030 50.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.034 88.8
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.036 92.3
BN (mp-984) <0 0 1> <1 1 1> 0.042 215.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.043 230.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.044 123.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.044 88.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.049 213.2
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.053 175.9
AlN (mp-661) <1 1 1> <1 1 0> 0.058 201.0
Te2W (mp-22693) <1 1 0> <1 1 0> 0.060 226.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.061 159.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.061 226.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.062 276.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.062 123.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.063 123.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.068 201.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.068 159.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.068 302.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.071 159.9
KCl (mp-23193) <1 1 1> <1 1 1> 0.071 215.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.073 226.1
Mg (mp-153) <0 0 1> <1 1 0> 0.073 175.9
LiF (mp-1138) <1 1 1> <1 0 0> 0.073 319.8
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.076 175.9
WS2 (mp-224) <0 0 1> <1 1 0> 0.076 175.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.080 142.1
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.081 100.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.081 35.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.082 50.2
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.082 125.6
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.091 337.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.093 276.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.094 230.9
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.094 150.7
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.096 201.0
CdS (mp-672) <0 0 1> <1 0 0> 0.097 124.4
GaN (mp-804) <1 0 1> <1 0 0> 0.098 213.2
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.099 215.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
291 117 117 0 0 0
117 291 117 0 0 0
117 117 291 0 0 0
0 0 0 94 0 0
0 0 0 0 94 0
0 0 0 0 0 94
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.3 -1.3 0 0 0
-1.3 4.5 -1.3 0 0 0
-1.3 -1.3 4.5 0 0 0
0 0 0 10.6 0 0
0 0 0 0 10.6 0
0 0 0 0 0 10.6
Shear Modulus GV
91 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
175 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgAgAs (mp-3477) 0.0000 0.170 3
VSbRu (mp-31455) 0.0000 0.025 3
TaCoSb (mp-31459) 0.0000 0.097 3
ErSbPd (mp-11836) 0.0000 0.000 3
BeAlB (mp-4262) 0.0000 0.000 3
PbO2 (mp-20158) 0.0000 0.107 2
Be2B (mp-1432) 0.0000 0.055 2
PRh2 (mp-2732) 0.0000 0.000 2
In2Pt (mp-22682) 0.0000 0.000 2
TmH2 (mp-24727) 0.0000 0.000 2
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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: V_pv H
Final Energy/Atom
-5.4930 eV
Corrected Energy
-16.8371 eV
Uncorrected energy = -16.4791 eV Composition-based energy adjustment (-0.179 eV/atom x 2.0 atoms) = -0.3580 eV Corrected energy = -16.8371 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 56191
  • 638528
  • 629532
  • 638525
  • 164603
Submitted by
User remarks:
  • Vanadium hydride (1/2)

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)