material

MoN

ID:

mp-16730

DOI:

10.17188/1192126


Tags: Molybdenum(III) nitride Molybdenum nitride - rocksalt type, unstable Molybdenum nitride - rocksalt-type, hypothetical, mechanically unstable

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
-0.148 eV

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

Energy Above Hull / Atom
0.401 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
8.83 g/cm3

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

Decomposes To
MoN
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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 ↑ ↓

  • 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]
BaTiO3 (mp-5986) <1 0 0> <1 0 0> -0.434 151.9
AlN (mp-661) <1 0 0> <1 0 0> -0.173 94.9
YAlO3 (mp-3792) <1 0 0> <1 1 0> -0.045 80.5
LiGaO2 (mp-5854) <1 1 0> <1 1 0> -0.032 241.6
ZnO (mp-2133) <1 1 0> <1 1 0> -0.014 241.6
Ge (mp-32) <1 1 1> <1 1 1> 0.000 230.2
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.000 230.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.001 32.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.002 246.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.003 161.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.004 151.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.004 151.9
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.013 94.9
GaAs (mp-2534) <1 1 1> <1 1 1> 0.022 230.2
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.025 268.5
Mg (mp-153) <1 0 1> <1 1 0> 0.027 187.9
SiC (mp-11714) <1 0 0> <1 1 0> 0.029 187.9
Cu (mp-30) <1 0 0> <1 0 0> 0.030 170.8
Mg (mp-153) <1 1 1> <1 0 0> 0.031 151.9
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.041 151.9
InSb (mp-20012) <1 1 1> <1 1 1> 0.044 230.2
InAs (mp-20305) <1 1 0> <1 1 0> 0.044 53.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.053 38.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.054 230.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.060 94.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.061 53.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.062 230.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.073 38.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.073 32.9
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.083 187.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.084 32.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.091 246.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.095 241.6
C (mp-66) <1 1 0> <1 1 0> 0.100 53.7
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.105 263.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.107 246.8
SiC (mp-8062) <1 1 1> <1 1 1> 0.108 32.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.114 170.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.116 26.8
SiC (mp-7631) <1 1 0> <1 1 1> 0.132 164.4
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.133 341.7
TiO2 (mp-390) <1 0 1> <1 1 0> 0.136 80.5
GaN (mp-804) <1 1 1> <1 0 0> 0.137 151.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.138 19.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.149 214.8
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.149 227.8
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.151 263.0
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.158 197.3
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.164 230.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.165 246.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
603 187 187 0 0 0
187 603 187 0 0 0
187 187 603 0 0 0
0 0 0 -50 0 0
0 0 0 0 -50 0
0 0 0 0 0 -50
Compliance Tensor Sij (10-12Pa-1)
1.9 -0.5 -0.5 0 0 0
-0.5 1.9 -0.5 0 0 0
-0.5 -0.5 1.9 0 0 0
0 0 0 -20 0 0
0 0 0 0 -20 0
0 0 0 0 0 -20
Shear Modulus GV
53 GPa
Bulk Modulus KV
326 GPa
Shear Modulus GR
-99 GPa
Bulk Modulus KR
326 GPa
Shear Modulus GVRH
-23 GPa
Bulk Modulus KVRH
326 GPa
Elastic Anisotropy
-7.68
Poisson's Ratio
0.54

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: N Mo_pv
Final Energy/Atom
-9.5549 eV
Corrected Energy
-19.1099 eV
-19.1099 eV = -19.1099 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 168371
  • 167853
  • 159439

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)