material

NbH2

ID:

mp-24154

DOI:

10.17188/1199946


Tags: Niobium hydride (1/2) Niobium dihydride

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
Unknown
Formation Energy / Atom
-0.317 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
6.58 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

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]
Cu (mp-30) <1 0 0> <1 0 0> 0.000 104.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 188.4
C (mp-66) <1 1 0> <1 1 0> 0.001 325.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.001 104.7
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.003 145.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.005 325.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.009 83.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.009 325.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.018 325.6
BN (mp-984) <1 1 1> <1 0 0> 0.019 272.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.021 177.6
GaN (mp-804) <1 0 1> <1 0 0> 0.022 230.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.032 325.6
Ge (mp-32) <1 0 0> <1 0 0> 0.035 167.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.037 108.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.039 272.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.040 88.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.042 108.8
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.052 108.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.056 325.6
Ag (mp-124) <1 1 0> <1 1 0> 0.060 266.4
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.068 355.8
GaN (mp-804) <0 0 1> <1 1 1> 0.069 36.3
SiC (mp-7631) <1 0 0> <1 1 0> 0.072 325.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.076 325.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.081 167.4
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.081 118.4
C (mp-48) <0 0 1> <1 1 0> 0.082 148.0
C (mp-48) <1 0 0> <1 0 0> 0.086 230.2
AlN (mp-661) <0 0 1> <1 1 1> 0.090 108.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.090 104.7
CdS (mp-672) <0 0 1> <1 1 1> 0.097 108.8
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.099 325.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.101 118.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.102 188.4
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.108 118.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.118 188.4
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.118 236.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.120 167.4
CdS (mp-672) <1 1 1> <1 1 0> 0.123 207.2
Au (mp-81) <1 1 0> <1 1 0> 0.131 266.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.134 253.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.137 88.8
CsI (mp-614603) <1 1 1> <1 1 1> 0.137 108.8
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.143 266.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.145 145.0
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.147 314.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.153 88.8
WS2 (mp-224) <1 0 0> <1 1 1> 0.154 181.3
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.160 272.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
278 129 129 0 0 0
129 278 129 0 0 0
129 129 278 0 0 0
0 0 0 85 0 0
0 0 0 0 85 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.6 -1.6 0 0 0
-1.6 5.1 -1.6 0 0 0
-1.6 -1.6 5.1 0 0 0
0 0 0 11.8 0 0
0 0 0 0 11.8 0
0 0 0 0 0 11.8
Shear Modulus GV
81 GPa
Bulk Modulus KV
178 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
178 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
178 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: H Nb_pv
Final Energy/Atom
-5.8485 eV
Corrected Energy
-17.5454 eV
-17.5454 eV = -17.5454 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56074
  • 164606
Submitted by
User remarks:
  • origin unknown

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)