material

MoN

ID:

mp-16730

DOI:

10.17188/1192126


Tags: Molybdenum nitride - rocksalt type, unstable Molybdenum nitride (1/1) - RS-type Molybdenum nitride Molybdenum(III) nitride

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
NM
Formation Energy / Atom
-0.148 eV

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

Energy Above Hull / Atom
0.405 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

Electronic Structure

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
AlN (mp-1330) 0.0000 0.172 2
LuAs (mp-2017) 0.0000 0.000 2
HoN (mp-883) 0.0000 0.000 2
ZnO (mp-2229) 0.0000 0.146 2
LuP (mp-10192) 0.0000 0.000 2
As (mp-10) 0.0000 0.107 1
Sc (mp-1008681) 0.0000 0.720 1
Ca (mp-10683) 0.0000 0.400 1
C (mp-998866) 0.0000 2.756 1
Sb (mp-133) 0.0000 0.049 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: 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
  • 187181
  • 167853
  • 183185
  • 168371
  • 159439
  • 192055
  • 185550
Submitted by
User remarks:
  • Molybdenum nitride

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)