material

MoN

ID:

mp-2355

DOI:

10.17188/1199586

Warnings: [?]
  1. Volume change > 20.0%

Tags: Molybdenum(III) nitride - delta' Molybdenum(III) nitride - delta"

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
1.319 eV

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

Energy Above Hull / Atom
1.867 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
7.37 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

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]
ZnSe (mp-1190) <1 1 0> <0 0 1> -6.165 139.7
GaAs (mp-2534) <1 1 0> <0 0 1> -6.051 139.7
Ge (mp-32) <1 1 0> <0 0 1> -5.835 139.7
MgO (mp-1265) <1 0 0> <0 0 1> -4.277 89.8
Al (mp-134) <1 0 0> <0 0 1> -4.130 49.9
ZnSe (mp-1190) <1 0 0> <0 0 1> -4.095 99.8
GaAs (mp-2534) <1 0 0> <0 0 1> -4.052 99.8
TiO2 (mp-2657) <1 0 1> <0 0 1> -4.015 229.5
Ge (mp-32) <1 0 0> <0 0 1> -3.950 99.8
LiF (mp-1138) <1 0 0> <0 0 1> -3.820 49.9
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> -3.785 199.5
MoSe2 (mp-1634) <1 1 1> <0 0 1> -3.752 89.8
CdS (mp-672) <1 1 1> <0 0 1> -3.684 309.3
YAlO3 (mp-3792) <0 0 1> <0 0 1> -2.897 169.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> -2.788 169.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> -2.731 139.7
TiO2 (mp-390) <1 0 0> <1 1 0> -2.623 116.8
ZnO (mp-2133) <1 1 1> <0 0 1> -2.588 189.6
TbScO3 (mp-31119) <1 0 0> <0 0 1> -2.507 139.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> -2.334 139.7
TiO2 (mp-390) <1 0 1> <1 1 1> -2.282 123.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> -2.246 119.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> -2.163 159.6
KCl (mp-23193) <1 0 0> <0 0 1> -2.059 209.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> -1.982 159.6
GaSe (mp-1943) <1 1 0> <0 0 1> -1.815 119.7
SiO2 (mp-6930) <1 0 1> <1 1 0> -1.801 204.3
ZrO2 (mp-2858) <1 0 -1> <1 0 1> -1.749 215.4
Cu (mp-30) <1 1 0> <1 1 0> -1.652 87.6
MgO (mp-1265) <1 1 0> <1 1 1> -1.623 123.4
TeO2 (mp-2125) <1 0 0> <1 1 0> -1.592 146.0
ZnO (mp-2133) <1 0 1> <1 1 1> -1.568 246.8
CaF2 (mp-2741) <1 0 0> <1 0 1> -1.562 274.2
GaSe (mp-1943) <1 1 1> <0 0 1> -1.542 119.7
PbS (mp-21276) <1 0 0> <1 1 0> -1.469 175.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> -1.345 29.2
CeO2 (mp-20194) <1 0 0> <0 0 1> -1.283 349.2
CdWO4 (mp-19387) <1 1 1> <1 0 1> -1.268 254.6
DyScO3 (mp-31120) <1 0 1> <1 1 0> -1.247 58.4
Si (mp-149) <1 0 0> <0 0 1> -1.246 349.2
DyScO3 (mp-31120) <1 1 1> <1 0 1> -1.137 137.1
PbS (mp-21276) <1 1 0> <1 1 0> -1.113 146.0
TiO2 (mp-390) <0 0 1> <0 0 1> -1.038 189.6
BaF2 (mp-1029) <1 1 0> <0 0 1> -0.990 279.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> -0.942 291.9
AlN (mp-661) <1 0 0> <1 0 1> -0.932 78.3
TbScO3 (mp-31119) <1 0 1> <1 1 0> -0.924 58.4
PbSe (mp-2201) <1 1 0> <1 1 0> -0.894 262.7
CdWO4 (mp-19387) <1 0 1> <1 1 0> -0.892 87.6
GaSb (mp-1156) <1 1 0> <1 1 0> -0.763 262.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-162 649 144 0 0 0
649 -162 144 0 0 0
144 144 516 0 -0 -0
0 0 0 -32 0 0
0 0 -0 0 -32 0
0 0 -0 0 0 -406
Compliance Tensor Sij (10-12Pa-1)
0.6 1.8 -0.7 0 0 0
1.8 0.6 -0.7 0 0 0
-0.7 -0.7 2.3 0 0 0
0 0 0 -31 0 0
0 0 0 0 -31 0
0 0 0 0 0 -2.5
Shear Modulus GV
-144 GPa
Bulk Modulus KV
230 GPa
Shear Modulus GR
-83 GPa
Bulk Modulus KR
223 GPa
Shear Modulus GVRH
-113 GPa
Bulk Modulus KVRH
226 GPa
Elastic Anisotropy
3.72
Poisson's Ratio
0.80

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
13
U Values
--
Pseudopotentials
VASP PAW: Mo_pv N
Final Energy/Atom
-8.0888 eV
Corrected Energy
-129.4214 eV
-129.4214 eV = -129.4214 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60168
  • 43559

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)