material

V2N

ID:

mp-684903

DOI:

10.17188/1284032


Tags: Vanadium 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
Non-magnetic
Formation Energy / Atom
-1.101 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
6.10 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
P31m [162]
Hall
-P 3 2
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
PbS (mp-21276) <1 1 1> <0 0 1> 0.003 62.5
GaN (mp-804) <0 0 1> <0 0 1> 0.008 62.5
Cu (mp-30) <1 1 1> <0 0 1> 0.010 271.0
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.015 267.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.057 178.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.075 271.0
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.080 267.5
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.087 244.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.089 271.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.092 145.9
InAs (mp-20305) <1 0 0> <1 0 1> 0.098 152.6
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.103 152.6
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.112 307.1
CdS (mp-672) <1 0 0> <1 1 0> 0.120 115.8
CdS (mp-672) <1 1 0> <1 0 0> 0.120 200.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.125 271.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.127 154.4
SiC (mp-8062) <1 0 0> <1 0 1> 0.129 152.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.131 83.4
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.131 245.2
CdS (mp-672) <1 0 1> <1 1 1> 0.133 131.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.134 219.4
BN (mp-984) <0 0 1> <0 0 1> 0.137 145.9
C (mp-48) <0 0 1> <0 0 1> 0.139 20.8
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.150 229.3
C (mp-66) <1 0 0> <0 0 1> 0.159 229.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.161 83.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.165 334.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.167 334.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.171 62.5
LiNbO3 (mp-3731) <1 0 1> <1 1 1> 0.172 307.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.173 62.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.173 271.0
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.182 213.6
C (mp-48) <1 1 0> <1 1 1> 0.193 131.6
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.204 289.8
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.205 131.6
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.217 229.3
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.229 219.4
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.232 335.7
CdSe (mp-2691) <1 0 0> <1 0 1> 0.243 152.6
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.257 307.1
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.267 213.6
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.268 307.1
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.272 307.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.274 333.5
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.279 312.0
Al (mp-134) <1 1 1> <0 0 1> 0.282 83.4
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.286 152.6
Mg (mp-153) <1 1 1> <0 0 1> 0.290 208.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
452 166 182 0 -24 0
166 452 182 -0 24 0
182 182 442 0 0 0
0 -0 0 152 0 24
-24 24 0 0 152 0
0 0 0 24 0 143
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.7 -0.9 0 0.6 0
-0.7 2.9 -0.9 0 -0.6 0
-0.9 -0.9 3 0 0 0
0 0 0 6.8 0 -1.1
0.6 -0.6 0 0 6.8 0
0 0 0 -1.1 0 7.2
Shear Modulus GV
144 GPa
Bulk Modulus KV
267 GPa
Shear Modulus GR
140 GPa
Bulk Modulus KR
267 GPa
Shear Modulus GVRH
142 GPa
Bulk Modulus KVRH
267 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
19
U Values
--
Pseudopotentials
VASP PAW: V_pv N
Final Energy/Atom
-9.8040 eV
Corrected Energy
-88.2356 eV
-88.2356 eV = -88.2356 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 167802
User remarks:
  • ordering of disordered crystal

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)