material

VN

ID:

mvc-13303

DOI:

10.17188/1318841

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

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
-1.174 eV

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

Energy Above Hull / Atom
0.181 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
6.16 g/cm3

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

Decomposes To
VN
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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.011 95.5
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.021 88.9
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.022 262.6
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.028 131.3
YAlO3 (mp-3792) <0 1 1> <0 1 1> 0.030 192.3
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.037 107.4
Te2W (mp-22693) <0 0 1> <0 1 0> 0.039 133.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.040 167.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.044 167.1
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.060 179.0
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.063 192.3
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.066 131.3
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.072 95.5
InAs (mp-20305) <1 1 0> <1 0 0> 0.082 107.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.086 246.1
WS2 (mp-224) <1 1 1> <1 0 0> 0.087 238.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.095 144.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.097 76.4
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.097 107.4
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.099 206.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.101 76.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.104 152.8
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.109 133.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.117 246.1
Mg (mp-153) <1 0 1> <0 1 0> 0.121 169.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.123 76.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.124 144.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.130 135.8
C (mp-66) <1 1 0> <1 0 0> 0.134 35.8
MoSe2 (mp-1634) <1 1 1> <0 1 1> 0.136 88.8
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.136 95.5
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.137 153.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.137 152.8
SiC (mp-8062) <1 1 0> <1 0 0> 0.148 107.4
CdS (mp-672) <1 1 0> <0 1 1> 0.151 251.5
LiF (mp-1138) <1 1 0> <1 0 0> 0.155 23.9
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.157 103.5
Si (mp-149) <1 1 1> <0 1 1> 0.159 103.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.161 167.1
Ni (mp-23) <1 0 0> <1 0 1> 0.164 74.1
WS2 (mp-224) <1 0 0> <1 0 0> 0.172 179.0
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.179 71.6
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 0.181 103.5
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.183 133.4
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.194 181.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.198 144.3
WS2 (mp-224) <1 1 0> <1 0 1> 0.205 237.2
C (mp-66) <1 1 1> <1 0 1> 0.208 44.5
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.209 95.5
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.214 44.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
438 199 268 0 -4 0
199 532 203 0 12 0
268 203 460 0 -9 0
0 0 0 139 0 -58
-4 12 -9 0 77 0
0 0 0 -58 0 86
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.7 -1.9 0 0.1 0
-0.7 2.4 -0.7 0 -0.5 0
-1.9 -0.7 3.6 0 0.4 0
0 0 0 10 0 6.8
0.1 -0.5 0.4 0 13.1 0
0 0 0 6.8 0 16.2
Shear Modulus GV
111 GPa
Bulk Modulus KV
308 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
308 GPa
Shear Modulus GVRH
100 GPa
Bulk Modulus KVRH
308 GPa
Elastic Anisotropy
1.28
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
192
U Values
--
Pseudopotentials
VASP PAW: V_pv N
Final Energy/Atom
-9.6894 eV
Corrected Energy
-38.7577 eV
-38.7577 eV = -38.7577 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ion_substituition

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)