material

NiH
ID:

mp-24719
DOI:

10.17188/1200203

Tags: Nickel hydride (1/1)

Material Details

Final Magnetic Moment
0.002 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
-0.112 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
7.75 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 56077 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]
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 124.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 110.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 344.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.001 344.5
GaN (mp-804) <1 1 0> <1 1 0> 0.002 58.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.007 124.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.007 27.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.007 175.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.009 39.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.009 175.4
Ni (mp-23) <1 0 0> <1 0 0> 0.009 110.2
Ni (mp-23) <1 1 0> <1 1 0> 0.010 155.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.010 124.0
Ag (mp-124) <1 0 0> <1 0 0> 0.010 68.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.018 175.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.021 350.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.025 27.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.025 167.1
BN (mp-984) <0 0 1> <1 1 1> 0.026 71.6
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.027 234.3
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.029 155.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.030 344.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.032 206.7
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.040 220.5
Mg (mp-153) <1 0 1> <1 0 0> 0.042 206.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.043 175.4
Au (mp-81) <1 0 0> <1 0 0> 0.044 68.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.045 214.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.047 23.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.047 344.5
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.050 331.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.051 58.5
Mg (mp-153) <1 1 0> <1 1 0> 0.051 58.5
KCl (mp-23193) <1 1 1> <1 1 1> 0.051 71.6
PbS (mp-21276) <1 1 1> <1 1 0> 0.052 311.8
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.055 248.0
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.058 47.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.059 350.8
Mg (mp-153) <1 0 0> <1 0 0> 0.069 82.7
AlN (mp-661) <0 0 1> <1 0 0> 0.069 151.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.072 214.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.073 344.5
C (mp-48) <1 1 0> <1 0 0> 0.082 234.3
C (mp-48) <1 0 1> <1 0 0> 0.084 261.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.084 124.0
BN (mp-984) <1 0 0> <1 0 0> 0.087 234.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.087 78.0
MgO (mp-1265) <1 1 1> <1 1 1> 0.088 95.5
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.091 331.3
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.103 119.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
274 162 162 0 0 0
162 274 162 0 0 0
162 162 274 0 0 0
0 0 0 78 0 0
0 0 0 0 78 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
6.5 -2.4 -2.4 0 0 0
-2.4 6.5 -2.4 0 0 0
-2.4 -2.4 6.5 0 0 0
0 0 0 12.8 0 0
0 0 0 0 12.8 0
0 0 0 0 0 12.8
Shear Modulus GV
69 GPa
Bulk Modulus KV
199 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
199 GPa
Shear Modulus GVRH
68 GPa
Bulk Modulus KVRH
199 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.039 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
UO (mp-7830) 0.0000 0.211 2
AlO (mp-8023) 0.0000 1.303 2
USe (mp-2143) 0.0000 0.146 2
ZrN (mp-1352) 0.0000 0.000 2
LiF (mp-1138) 0.0000 0.000 2
As (mp-10) 0.0000 0.126 1
Sc (mp-1008681) 0.0000 0.719 1
Ca (mp-10683) 0.0000 0.393 1
C (mp-998866) 0.0000 2.763 1
Sb (mp-133) 0.0000 0.051 1
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: Ni_pv H
Final Energy/Atom
-4.6217 eV
Corrected Energy
-9.4224 eV
Uncorrected energy = -9.2434 eV Composition-based energy adjustment (-0.179 eV/atom x 1.0 atoms) = -0.1790 eV Corrected energy = -9.4224 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 56077
Submitted by
User remarks:
  • Nickel hydride (1/1)

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)