material

V2H

ID:

mp-642644

DOI:

10.17188/1280135


Tags: Vanadium deuteride (2/1)

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
-0.193 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
5.92 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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%)

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]
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.007 157.3
Au (mp-81) <1 0 0> <1 0 0> 0.011 52.4
TiO2 (mp-2657) <0 0 1> <1 0 -1> 0.015 86.7
TiO2 (mp-390) <1 1 0> <1 0 1> 0.015 157.4
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.018 209.7
TiO2 (mp-390) <1 0 1> <1 1 1> 0.024 277.3
ZrO2 (mp-2858) <0 0 1> <1 0 -1> 0.025 138.6
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.028 273.4
Bi2Se3 (mp-541837) <1 0 0> <1 1 1> 0.028 249.5
TePb (mp-19717) <1 0 0> <1 0 -1> 0.030 86.7
YAlO3 (mp-3792) <1 1 0> <1 0 -1> 0.031 225.3
PbSe (mp-2201) <1 0 0> <1 0 -1> 0.035 156.0
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.038 211.7
GaTe (mp-542812) <0 0 1> <1 1 1> 0.044 305.0
TiO2 (mp-2657) <1 0 0> <1 0 -1> 0.050 69.3
Ag (mp-124) <1 1 0> <1 0 -1> 0.055 121.3
Ag (mp-124) <1 0 0> <1 0 0> 0.056 52.4
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.057 258.7
GaSb (mp-1156) <1 0 0> <1 0 -1> 0.058 156.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.063 211.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 -1> 0.070 225.3
AlN (mp-661) <1 1 0> <1 1 0> 0.075 164.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.076 196.6
GaTe (mp-542812) <1 0 0> <1 0 -1> 0.082 225.3
CdSe (mp-2691) <1 0 0> <1 0 -1> 0.082 156.0
Ge (mp-32) <1 1 1> <1 0 -1> 0.082 173.3
GaSe (mp-1943) <1 1 0> <0 1 0> 0.082 117.2
InP (mp-20351) <1 1 1> <1 1 1> 0.083 305.0
SiC (mp-11714) <1 0 0> <1 1 -1> 0.085 156.7
C (mp-48) <1 0 1> <1 1 0> 0.089 141.1
Mg (mp-153) <1 0 0> <1 1 0> 0.091 117.6
Si (mp-149) <1 1 1> <0 1 0> 0.096 156.2
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.098 156.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.101 164.6
Au (mp-81) <1 1 1> <1 0 -1> 0.102 121.3
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.104 211.7
ZrO2 (mp-2858) <1 0 1> <1 1 -1> 0.104 130.6
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.110 188.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.111 138.6
BaF2 (mp-1029) <1 0 0> <1 0 -1> 0.114 156.0
GaAs (mp-2534) <1 1 1> <1 0 -1> 0.115 173.3
C (mp-66) <1 1 1> <0 1 0> 0.117 156.2
C (mp-48) <1 0 0> <1 0 -1> 0.119 156.0
Mg (mp-153) <1 1 1> <1 1 -1> 0.119 208.9
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.128 156.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.133 157.3
LiAlO2 (mp-3427) <0 0 1> <1 0 -1> 0.135 138.6
Au (mp-81) <1 1 0> <1 0 -1> 0.135 121.3
Te2W (mp-22693) <0 1 1> <1 0 -1> 0.139 173.3
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.141 301.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
284 136 161 0 13 0
136 304 127 0 -9 0
161 127 289 0 28 0
0 0 0 34 0 22
13 -9 28 0 106 0
0 0 0 22 0 37
Compliance Tensor Sij (10-12Pa-1)
5.6 -1.5 -2.5 0 -0.2 0
-1.5 4.5 -1.2 0 0.9 0
-2.5 -1.2 5.5 0 -1.3 0
0 0 0 48.9 0 -29.4
-0.2 0.9 -1.3 0 9.9 0
0 0 0 -29.4 0 44.8
Shear Modulus GV
66 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
191 GPa
Elastic Anisotropy
3.61
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
92
U Values
--
Pseudopotentials
VASP PAW: V_pv H
Final Energy/Atom
-7.3243 eV
Corrected Energy
-21.9729 eV
-21.9729 eV = -21.9729 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60512
  • 653722

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)