material

MoN
ID:

mp-2811
DOI:

10.17188/1202226

Tags: Molybdenum nitride - delta3

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
-0.559 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
8.91 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 99453 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane 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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.001 260.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.001 28.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.021 202.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.029 28.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.030 28.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.046 86.7
GaSb (mp-1156) <1 1 1> <0 0 1> 0.051 202.4
GaN (mp-804) <0 0 1> <0 0 1> 0.055 115.6
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.069 87.5
AlN (mp-661) <1 0 1> <1 0 0> 0.076 196.8
BN (mp-984) <0 0 1> <0 0 1> 0.079 86.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.079 227.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.085 202.4
SiC (mp-11714) <1 1 0> <1 0 1> 0.099 218.6
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.128 255.0
CdS (mp-672) <1 1 1> <1 0 0> 0.137 262.5
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.143 86.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.153 113.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.168 164.0
AlN (mp-661) <1 1 0> <1 0 1> 0.178 218.6
Al (mp-134) <1 0 0> <1 0 0> 0.180 32.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.184 164.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.189 131.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.202 202.4
C (mp-66) <1 1 0> <0 0 1> 0.219 144.5
Mg (mp-153) <0 0 1> <1 1 0> 0.229 113.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.233 32.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.248 32.8
CdS (mp-672) <0 0 1> <0 0 1> 0.262 202.4
C (mp-48) <0 0 1> <0 0 1> 0.278 202.4
Al (mp-134) <1 1 0> <1 1 0> 0.290 113.6
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.296 56.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.303 32.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.303 131.2
TePb (mp-19717) <1 1 0> <1 0 1> 0.309 306.1
Ni (mp-23) <1 1 1> <0 0 1> 0.309 86.7
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.313 227.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.315 32.8
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.320 131.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.330 295.3
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.333 113.6
WS2 (mp-224) <0 0 1> <1 1 0> 0.334 113.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.342 202.4
CdS (mp-672) <1 1 0> <0 0 1> 0.343 346.9
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.363 191.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.374 131.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.379 86.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.384 202.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.404 295.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.416 86.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
499 177 235 0 0 0
177 499 235 0 0 0
235 235 714 0 0 0
0 0 0 241 0 0
0 0 0 0 241 0
0 0 0 0 0 161
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.6 -0.6 0 0 0
-0.6 2.5 -0.6 0 0 0
-0.6 -0.6 1.8 0 0 0
0 0 0 4.1 0 0
0 0 0 0 4.1 0
0 0 0 0 0 6.2
Shear Modulus GV
200 GPa
Bulk Modulus KV
334 GPa
Shear Modulus GR
192 GPa
Bulk Modulus KR
320 GPa
Shear Modulus GVRH
196 GPa
Bulk Modulus KVRH
327 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaEu2O3 (mp-756336) 0.2881 0.098 3
LiVS2 (mp-7543) 0.3093 0.022 3
MgMnO2 (mp-1002569) 0.2635 0.166 3
LiTiTe2 (mp-10189) 0.3006 0.014 3
LiSnS2 (mp-27683) 0.3103 0.098 3
Li8Cr(FeO4)3 (mp-767681) 0.4962 1.300 4
Li8TiMn3O12 (mp-767679) 0.5089 0.088 4
Li8Mn(FeO4)3 (mp-766973) 0.5011 0.073 4
Li8MnCr3O12 (mp-766919) 0.5425 0.113 4
Li8Mn3CrO12 (mp-765119) 0.4981 0.107 4
FeO (mp-849689) 0.2360 0.104 2
CaTe (mp-569170) 0.2935 0.034 2
FeO (mp-756436) 0.2736 0.146 2
SrO (mp-754282) 0.2948 0.090 2
KI (mp-1078836) 0.2881 0.019 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.6043 0.139 5
Na (mp-999501) 0.4363 0.114 1
Xe (mp-979286) 0.6268 0.006 1
Bi (mp-567379) 0.6299 0.059 1
N2 (mp-1061298) 0.6671 0.000 1
Te (mp-570459) 0.6426 0.044 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: Mo_pv N
Final Energy/Atom
-9.9577 eV
Corrected Energy
-162.2109 eV
Uncorrected energy = -159.3229 eV Composition-based energy adjustment (-0.361 eV/atom x 8.0 atoms) = -2.8880 eV Corrected energy = -162.2109 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 99453
  • 159442
  • 151773
Submitted by
User remarks:
  • Molybdenum(III) nitride - delta

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)