material

Ni2Mo

ID:

mp-784630

DOI:

10.17188/1307747


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
-0.070 eV

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

Energy Above Hull / Atom
0.011 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
9.44 g/cm3

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

Decomposes To
Mo + Ni3Mo
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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

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]
ZnO (mp-2133) <1 1 0> <0 1 1> 0.002 90.8
Si (mp-149) <1 1 0> <1 0 0> 0.010 84.8
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.012 84.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.025 87.3
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.028 87.3
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.034 271.6
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.035 89.7
Ge (mp-32) <1 1 1> <0 1 0> 0.054 287.2
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.058 271.6
GaAs (mp-2534) <1 1 1> <0 1 0> 0.064 287.2
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.066 184.7
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.072 181.6
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.087 269.1
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.089 287.2
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.097 203.7
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.097 226.2
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.099 84.8
LiTaO3 (mp-3666) <1 1 0> <0 1 1> 0.105 249.6
CdS (mp-672) <1 0 1> <0 1 0> 0.108 164.1
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.115 266.7
Ga2O3 (mp-886) <1 1 0> <0 1 1> 0.116 295.0
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.119 184.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.122 184.3
PbS (mp-21276) <1 1 1> <0 1 1> 0.126 249.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.130 164.9
GaP (mp-2490) <1 1 0> <1 0 0> 0.135 84.8
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.137 106.7
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.138 102.6
Si (mp-149) <1 1 1> <0 1 0> 0.146 102.6
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.149 69.9
C (mp-48) <1 0 1> <1 0 1> 0.150 59.8
SiC (mp-11714) <0 0 1> <0 1 0> 0.152 41.0
CdS (mp-672) <1 1 0> <0 0 1> 0.152 252.2
LaF3 (mp-905) <1 0 1> <0 0 1> 0.156 213.4
SiC (mp-11714) <1 1 1> <0 1 0> 0.160 164.1
Te2W (mp-22693) <1 1 0> <1 0 0> 0.160 113.1
Fe3O4 (mp-19306) <1 1 0> <0 1 1> 0.161 204.3
CdS (mp-672) <1 1 1> <0 0 1> 0.161 155.2
SiC (mp-7631) <0 0 1> <0 1 0> 0.163 41.0
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.170 184.3
Al (mp-134) <1 1 0> <0 0 1> 0.178 184.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.182 164.9
CdS (mp-672) <0 0 1> <0 0 1> 0.184 77.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.186 135.8
Mg (mp-153) <1 1 0> <0 1 0> 0.187 205.2
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 0.191 295.0
SiC (mp-8062) <1 1 1> <0 1 0> 0.191 164.1
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.196 155.2
AlN (mp-661) <1 0 1> <0 0 1> 0.210 194.0
Te2W (mp-22693) <0 1 0> <0 1 0> 0.212 164.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
303 187 202 0 0 0
187 409 114 0 0 0
202 114 380 0 0 0
0 0 0 56 0 0
0 0 0 0 138 0
0 0 0 0 0 145
Compliance Tensor Sij (10-12Pa-1)
6.5 -2.2 -2.8 0 0 0
-2.2 3.4 0.1 0 0 0
-2.8 0.1 4.1 0 0 0
0 0 0 18 0 0
0 0 0 0 7.3 0
0 0 0 0 0 6.9
Shear Modulus GV
107 GPa
Bulk Modulus KV
233 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
233 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
233 GPa
Elastic Anisotropy
1.13
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
94
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Mo_pv
Final Energy/Atom
-7.5424 eV
Corrected Energy
-22.6271 eV
-22.6271 eV = -22.6271 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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  • MP user submission

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)