material

NiMoP2

ID:

mp-10208

DOI:

10.17188/1186816


Tags: Molybdenum(IV) nickel diphosphide Molybdenum nickel phosphide (1/1/2)

Material Details

Final Magnetic Moment
0.001 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
-0.575 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
6.62 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 76283 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR
* Topological insulator
Split Elementary Band Representations

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]
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.000 126.1
InP (mp-20351) <1 1 1> <0 0 1> 0.000 184.3
GaN (mp-804) <0 0 1> <0 0 1> 0.000 116.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.000 155.2
Cu (mp-30) <1 1 1> <0 0 1> 0.000 67.9
Si (mp-149) <1 1 1> <0 0 1> 0.001 155.2
CdS (mp-672) <0 0 1> <0 0 1> 0.005 184.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.010 184.3
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.014 116.4
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.016 262.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.019 126.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.024 184.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.029 194.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.031 271.6
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.031 242.5
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.034 324.4
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.036 154.8
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.038 261.9
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.040 116.4
TePb (mp-19717) <1 1 1> <0 0 1> 0.040 300.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.042 67.9
C (mp-66) <1 0 0> <0 0 1> 0.048 203.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.052 29.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.053 187.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.055 87.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.062 126.1
CdS (mp-672) <1 0 1> <1 0 0> 0.072 262.2
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.075 154.8
C (mp-48) <0 0 1> <0 0 1> 0.075 67.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.080 184.3
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.081 213.4
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.084 64.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.085 67.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.087 67.9
C (mp-48) <1 1 0> <0 0 1> 0.097 232.8
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.099 77.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.100 184.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.108 67.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.116 261.9
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.123 149.8
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.123 259.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.124 9.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.125 9.7
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.146 193.5
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.151 193.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.152 184.3
Te2W (mp-22693) <0 1 0> <0 0 1> 0.152 271.6
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.158 271.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.161 67.9
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.162 262.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
290 127 131 0 0 0
127 290 131 0 0 0
131 131 351 0 0 0
0 0 0 138 0 0
0 0 0 0 138 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.5 -1.2 0 0 0
-1.5 4.6 -1.2 0 0 0
-1.2 -1.2 3.7 0 0 0
0 0 0 7.3 0 0
0 0 0 0 7.3 0
0 0 0 0 0 12.3
Shear Modulus GV
107 GPa
Bulk Modulus KV
190 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
189 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
189 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiFeS2 (mp-756094) 0.2323 0.110 3
CoMoP2 (mp-1025557) 0.0986 0.000 3
LiNiS2 (mp-754727) 0.2194 0.091 3
LiCrS2 (mp-4226) 0.2533 0.000 3
NiP2W (mp-1086669) 0.0393 0.000 3
Li8Cr(FeO4)3 (mp-767681) 0.5263 1.035 4
Li8TiMn3O12 (mp-767679) 0.5337 0.088 4
Li8Cr3SbO12 (mp-767231) 0.5493 0.088 4
Li8Mn(FeO4)3 (mp-766973) 0.5381 0.073 4
Li8Mn3CrO12 (mp-765119) 0.5269 0.107 4
ScTe (mp-10026) 0.4390 0.000 2
FeO (mp-756436) 0.4061 0.116 2
NdO (mp-754197) 0.4350 0.105 2
IrN (mp-1066162) 0.4390 1.012 2
TiAs (mp-10052) 0.4378 0.014 2
Na (mp-999501) 0.7012 0.124 1
Bi (mp-567379) 0.6909 0.062 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 Mo_pv P
Final Energy/Atom
-7.4386 eV
Corrected Energy
-59.5086 eV
Uncorrected energy = -59.5086 eV Corrected energy = -59.5086 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 644023
  • 76283
Submitted by
User remarks:
  • Molybdenum nickel phosphide (1/1/2)

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)