material

Co2Mo3N

ID:

mp-542316

DOI:

10.17188/1266497


Tags: Cobalt molybdenum nitride (2/3/1)

Material Details

Final Magnetic Moment
7.994 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
-0.221 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
9.40 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 ↑ ↓

  • 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]
LiF (mp-1138) <1 1 0> <1 1 0> 0.000 188.6
Cu (mp-30) <1 0 0> <1 0 0> 0.000 222.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.001 188.6
InP (mp-20351) <1 0 0> <1 0 0> 0.007 177.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.011 308.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.011 77.0
Ni (mp-23) <1 0 0> <1 0 0> 0.015 222.3
Ge (mp-32) <1 1 0> <1 1 0> 0.020 188.6
Ge (mp-32) <1 1 1> <1 1 1> 0.020 231.0
SiC (mp-8062) <1 1 1> <1 1 1> 0.053 231.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.076 222.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.086 188.6
GaAs (mp-2534) <1 1 1> <1 1 1> 0.087 231.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.087 251.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.088 125.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.090 222.3
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.090 308.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.092 44.5
Si (mp-149) <1 1 0> <1 1 0> 0.098 125.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.103 311.2
AlN (mp-661) <0 0 1> <1 1 1> 0.107 77.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.127 44.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.131 62.9
InSb (mp-20012) <1 1 1> <1 1 1> 0.132 77.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.150 188.6
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.152 231.0
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.158 231.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.159 44.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.164 62.9
CdTe (mp-406) <1 1 1> <1 1 1> 0.165 77.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.178 77.0
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.188 266.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.205 177.8
WS2 (mp-224) <1 1 1> <1 1 0> 0.206 314.4
GaTe (mp-542812) <1 0 0> <1 1 0> 0.212 314.4
ZnO (mp-2133) <0 0 1> <1 1 0> 0.221 188.6
Mg (mp-153) <0 0 1> <1 1 0> 0.232 314.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.243 177.8
TiO2 (mp-390) <1 1 0> <1 1 0> 0.252 314.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.268 311.2
Ni (mp-23) <1 1 0> <1 1 0> 0.269 188.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.279 222.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.282 311.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.284 311.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.287 222.3
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.308 314.4
WS2 (mp-224) <0 0 1> <1 1 0> 0.309 314.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.356 125.8
Mg (mp-153) <1 0 0> <1 1 0> 0.366 251.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.413 88.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
409 201 201 0 0 0
201 409 201 0 0 0
201 201 409 0 0 0
0 0 0 141 0 0
0 0 0 0 141 0
0 0 0 0 0 141
Compliance Tensor Sij (10-12Pa-1)
3.6 -1.2 -1.2 0 0 0
-1.2 3.6 -1.2 0 0 0
-1.2 -1.2 3.6 0 0 0
0 0 0 7.1 0 0
0 0 0 0 7.1 0
0 0 0 0 0 7.1
Shear Modulus GV
127 GPa
Bulk Modulus KV
270 GPa
Shear Modulus GR
124 GPa
Bulk Modulus KR
270 GPa
Shear Modulus GVRH
125 GPa
Bulk Modulus KVRH
270 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: Co Mo_pv N
Final Energy/Atom
-9.3480 eV
Corrected Energy
-224.3531 eV
-224.3531 eV = -224.3531 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 96417

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)