material

Ni2H

ID:

mp-753890

DOI:

10.17188/1282244


Tags: Nickel hydride (2/1) - gamma

Material Details

Final Magnetic Moment
0.005 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
-0.053 eV

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

Energy Above Hull / Atom
0.022 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
8.34 g/cm3

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

Decomposes To
NiH + Ni
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
CsI (mp-614603) <1 1 1> <0 0 1> 0.000 107.0
WS2 (mp-224) <1 0 0> <1 0 1> 0.001 181.1
Ag (mp-124) <1 1 1> <0 0 1> 0.002 90.1
Au (mp-81) <1 1 1> <0 0 1> 0.006 90.1
Au (mp-81) <1 1 0> <1 1 0> 0.011 74.0
SiC (mp-11714) <1 1 0> <1 0 1> 0.011 108.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.011 157.0
GaN (mp-804) <0 0 1> <0 0 1> 0.012 107.0
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.014 224.3
Cu (mp-30) <1 1 1> <0 0 1> 0.017 22.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.022 67.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.024 107.0
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.025 157.0
CdS (mp-672) <1 0 1> <1 1 0> 0.031 129.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.033 185.9
Te2W (mp-22693) <1 0 0> <0 0 1> 0.035 197.1
Al2O3 (mp-1143) <1 1 1> <1 1 0> 0.036 111.0
Ag (mp-124) <1 1 0> <1 1 0> 0.039 74.0
GaN (mp-804) <1 0 1> <1 0 0> 0.042 96.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.043 135.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.043 67.6
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.046 132.8
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.052 90.1
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.052 232.0
C (mp-66) <1 0 0> <1 0 0> 0.052 64.1
InP (mp-20351) <1 0 0> <1 0 0> 0.053 106.8
InSb (mp-20012) <1 0 0> <1 0 1> 0.055 132.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.060 270.3
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.060 213.6
CdS (mp-672) <0 0 1> <1 1 0> 0.063 92.5
Te2W (mp-22693) <0 1 0> <0 0 1> 0.063 270.3
CdTe (mp-406) <1 0 0> <1 0 1> 0.064 132.8
BN (mp-984) <1 1 1> <1 1 1> 0.065 135.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.065 67.6
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.068 154.7
DyScO3 (mp-31120) <1 1 0> <1 1 1> 0.070 251.4
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.070 232.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.071 107.0
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.072 193.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.072 107.0
Ge (mp-32) <1 1 1> <0 0 1> 0.076 174.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.077 67.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.077 42.7
C (mp-66) <1 1 0> <0 0 1> 0.079 90.1
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.085 225.3
MoS2 (mp-1434) <1 0 1> <1 0 1> 0.086 205.3
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.090 232.0
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.100 154.7
CaCO3 (mp-3953) <1 1 1> <1 1 1> 0.100 154.7
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.109 232.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
300 156 131 -14 -0 0
156 300 131 14 0 0
131 131 332 0 0 0
-14 14 0 63 0 0
-0 0 0 0 63 -14
0 0 0 0 -14 72
Compliance Tensor Sij (10-12Pa-1)
5 -2.2 -1.1 1.6 0 0
-2.2 5 -1.1 -1.6 0 0
-1.1 -1.1 3.9 0 0 0
1.6 -1.6 0 16.6 0 0
0 0 0 0 16.6 3.2
0 0 0 0 3.2 14.5
Shear Modulus GV
74 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
197 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
114
U Values
--
Pseudopotentials
VASP PAW: Ni_pv H
Final Energy/Atom
-4.9846 eV
Corrected Energy
-14.9537 eV
-14.9537 eV = -14.9537 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 201088
  • 200593
User remarks:
  • supplementary compounds from MIT matgen database

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)