material

Mo2N
ID:

mp-27953
DOI:

10.17188/1202105

Tags: Molybdenum nitride (2/1) - beta

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
-0.368 eV

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

Energy Above Hull / Atom
0.004 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
9.31 g/cm3

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

Decomposes To
MoN + Mo
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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 30593 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

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

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]
KCl (mp-23193) <1 0 0> <0 0 1> 0.000 163.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.001 218.0
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.005 72.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.012 18.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.016 72.7
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.025 341.3
NaCl (mp-22862) <1 1 0> <1 0 0> 0.025 137.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.028 260.2
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.047 312.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.047 145.4
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.050 310.3
MgO (mp-1265) <1 1 1> <1 1 1> 0.051 156.1
Al (mp-134) <1 1 0> <1 1 1> 0.060 208.1
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.065 272.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.071 218.0
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.086 260.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.090 163.5
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.091 208.1
Ni (mp-23) <1 1 0> <1 0 1> 0.092 155.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.094 36.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.094 344.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.095 145.4
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.108 208.1
C (mp-48) <0 0 1> <1 0 1> 0.120 116.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.123 163.5
Al (mp-134) <1 0 0> <0 0 1> 0.134 145.4
KCl (mp-23193) <1 1 0> <1 0 1> 0.157 116.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.161 163.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.166 272.6
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.180 194.9
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.183 172.4
SiC (mp-11714) <1 1 1> <1 0 0> 0.191 275.8
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.193 218.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.197 310.3
Te2W (mp-22693) <0 0 1> <0 0 1> 0.207 290.7
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.219 195.0
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.220 137.9
MgO (mp-1265) <1 1 0> <1 0 1> 0.248 77.9
NaCl (mp-22862) <1 1 1> <1 1 0> 0.254 341.3
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.271 156.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.271 345.2
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.283 137.9
C (mp-48) <1 1 1> <0 0 1> 0.284 199.9
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.307 137.9
Ge (mp-32) <1 0 0> <0 0 1> 0.319 163.5
C (mp-48) <1 0 1> <1 0 0> 0.331 137.9
C (mp-66) <1 0 0> <0 0 1> 0.334 163.5
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.336 272.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.338 72.7
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.370 156.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
501 204 231 0 0 0
204 501 231 0 0 0
231 231 381 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 144
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.5 -1.4 0 0 0
-0.5 2.9 -1.4 0 0 0
-1.4 -1.4 4.3 0 0 0
0 0 0 19.6 0 0
0 0 0 0 19.6 0
0 0 0 0 0 6.9
Shear Modulus GV
97 GPa
Bulk Modulus KV
302 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
298 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
300 GPa
Elastic Anisotropy
1.23
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sc7BCl12 (mp-505489) 0.6407 0.000 3
KTlO (mp-27716) 0.6704 0.000 3
CaPbI4 (mp-756451) 0.5231 0.001 3
BaSr2I6 (mp-755954) 0.5861 0.050 3
Sc4BCl6 (mp-29452) 0.6944 0.000 3
SrLa6OsI12 (mp-567419) 0.6865 0.000 4
NaLa6OsI12 (mp-569905) 0.6467 0.000 4
CoCl2 (mp-632413) 0.5996 0.024 2
CdCl2 (mp-695850) 0.4615 0.002 2
NbO2 (mp-755690) 0.5826 0.039 2
Ca2Zn (mp-1039208) 0.6638 0.162 2
RbO2 (mp-33234) 0.3922 1.015 2
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: Mo_pv N
Final Energy/Atom
-10.2496 eV
Corrected Energy
-61.4977 eV
-61.4977 eV = -61.4977 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 30593
Submitted by
User remarks:
  • Molybdenum nitride (2/1) - beta

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)