material

Ni(BMo)2

ID:

mp-9999

DOI:

10.17188/1317617


Tags: Dimolybdenum nickel diboride Molybdenum nickel boride (2/1/2)

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
-0.474 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
8.69 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
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]
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.009 216.1
Mg (mp-153) <1 0 1> <0 1 0> 0.019 113.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.022 204.1
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 0.022 227.4
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.026 68.2
WS2 (mp-224) <0 0 1> <0 1 0> 0.027 159.1
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.028 159.1
WS2 (mp-224) <1 0 0> <0 1 0> 0.035 45.5
NdGaO3 (mp-3196) <1 1 1> <0 1 0> 0.070 68.2
MoSe2 (mp-1634) <1 1 1> <0 1 1> 0.075 270.1
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.077 228.7
Mg (mp-153) <0 0 1> <0 1 0> 0.078 159.1
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.084 233.2
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.104 159.2
C (mp-48) <1 1 1> <0 1 1> 0.112 135.0
CsI (mp-614603) <1 1 0> <0 0 1> 0.127 87.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.129 116.6
GaN (mp-804) <1 0 1> <0 1 0> 0.133 113.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 0 1> 0.136 160.3
LiF (mp-1138) <1 0 0> <0 1 0> 0.143 250.1
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 0.145 216.1
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.170 272.8
KP(HO2)2 (mp-23959) <0 1 0> <0 1 0> 0.179 227.4
Fe3O4 (mp-19306) <1 1 1> <1 0 1> 0.191 250.4
Te2W (mp-22693) <1 0 0> <0 0 1> 0.193 291.5
KCl (mp-23193) <1 1 0> <0 0 1> 0.198 58.3
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.206 228.7
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.209 127.2
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.213 43.7
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.213 119.4
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.223 130.7
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.223 276.9
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.225 43.7
WS2 (mp-224) <1 1 0> <1 1 0> 0.230 79.6
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.250 276.9
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.253 45.5
InAs (mp-20305) <1 1 0> <0 0 1> 0.269 160.3
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.272 250.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.273 262.4
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.279 181.9
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.290 199.0
C (mp-66) <1 1 1> <1 1 0> 0.293 199.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.295 79.6
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.299 160.3
LaF3 (mp-905) <1 0 0> <0 1 0> 0.303 159.1
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.315 250.4
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.316 218.6
BN (mp-984) <1 0 0> <0 1 0> 0.323 136.4
GaAs (mp-2534) <1 1 0> <0 0 1> 0.325 276.9
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.336 162.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
519 145 204 0 -0 0
145 499 228 0 -0 0
204 228 501 0 -0 0
0 0 0 232 0 -0
-0 -0 -0 0 185 0
0 0 0 -0 0 178
Compliance Tensor Sij (10-12Pa-1)
2.3 -0.3 -0.8 0 0 0
-0.3 2.6 -1 0 0 0
-0.8 -1 2.8 0 0 0
0 0 0 4.3 0 0
0 0 0 0 5.4 0
0 0 0 0 0 5.6
Shear Modulus GV
182 GPa
Bulk Modulus KV
297 GPa
Shear Modulus GR
176 GPa
Bulk Modulus KR
296 GPa
Shear Modulus GVRH
179 GPa
Bulk Modulus KVRH
296 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
84
U Values
--
Pseudopotentials
VASP PAW: B Ni_pv Mo_pv
Final Energy/Atom
-8.6457 eV
Corrected Energy
-43.2284 eV
-43.2284 eV = -43.2284 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43192
  • 614823

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)