material

Ni2Mo3N

ID:

mp-4091

DOI:

10.17188/1207845


Tags: High pressure experimental phase Nickel molybdenum nitride (2/3/1)

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
-0.312 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
9.43 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
P4132 [213]
Hall
P 4bd 2ab 3
Point Group
432
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
InP (mp-20351) <1 0 0> <1 0 0> 0.000 177.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.001 307.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.001 76.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.002 354.9
Ni (mp-23) <1 0 0> <1 0 0> 0.002 221.8
Ge (mp-32) <1 1 0> <1 1 0> 0.004 188.2
Ge (mp-32) <1 1 1> <1 1 1> 0.004 230.5
Cu (mp-30) <1 0 0> <1 0 0> 0.007 221.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.007 188.2
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.014 188.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.046 188.2
GaAs (mp-2534) <1 1 1> <1 1 1> 0.047 230.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.049 307.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.051 44.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.056 221.8
AlN (mp-661) <0 0 1> <1 1 1> 0.062 76.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.063 310.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.078 44.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.081 62.7
InSb (mp-20012) <1 1 1> <1 1 1> 0.082 76.8
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.083 250.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.097 188.2
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.098 230.5
SiC (mp-8062) <1 1 1> <1 1 1> 0.101 230.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.104 44.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.108 62.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.109 76.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.113 354.9
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.120 76.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.126 221.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.147 125.5
Si (mp-149) <1 1 0> <1 1 0> 0.160 125.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.202 177.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.213 221.8
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.218 230.5
ZnO (mp-2133) <0 0 1> <1 1 0> 0.218 188.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.220 310.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.222 310.5
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.232 266.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.237 310.5
GaTe (mp-542812) <1 0 0> <1 1 0> 0.246 313.7
WS2 (mp-224) <1 1 1> <1 1 0> 0.265 313.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.276 125.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.285 221.8
TiO2 (mp-390) <1 1 0> <1 1 0> 0.286 313.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.291 177.4
Mg (mp-153) <0 0 1> <1 1 0> 0.294 313.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.310 354.9
Cu (mp-30) <1 1 0> <1 0 0> 0.329 354.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.331 354.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
431 195 195 0 0 0
195 431 195 0 0 0
195 195 431 0 0 0
0 0 0 159 0 0
0 0 0 0 159 0
0 0 0 0 0 159
Compliance Tensor Sij (10-12Pa-1)
3.2 -1 -1 0 0 0
-1 3.2 -1 0 0 0
-1 -1 3.2 0 0 0
0 0 0 6.3 0 0
0 0 0 0 6.3 0
0 0 0 0 0 6.3
Shear Modulus GV
142 GPa
Bulk Modulus KV
273 GPa
Shear Modulus GR
139 GPa
Bulk Modulus KR
273 GPa
Shear Modulus GVRH
141 GPa
Bulk Modulus KVRH
273 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ni2W3N (mp-505341) 0.0076 0.000 3
Re2W3C (mp-16877) 0.0912 0.068 3
Al2Mo3C (mp-18093) 0.0206 0.050 3
Mo3Pd2N (mp-542154) 0.1989 0.000 3
Co2Mo3N (mp-542316) 0.0794 0.000 3
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: N Ni_pv Mo_pv
Final Energy/Atom
-8.9956 eV
Corrected Energy
-215.8951 eV
-215.8951 eV = -215.8951 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 165261
  • 180404
  • 180406
  • 180405
  • 180403
  • 50815
  • 96416
Submitted by
User remarks:
  • High pressure experimental phase
  • Nickel molybdenum nitride (2/3/1)

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)