material

VNi2

ID:

mp-11531

DOI:

10.17188/1188037


Tags: Nickel vanadium (2/1)

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
Unknown
Formation Energy / Atom
-0.244 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
8.17 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

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]
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.001 54.1
InAs (mp-20305) <1 1 0> <0 0 1> 0.002 54.1
C (mp-66) <1 1 1> <1 1 0> 0.002 66.4
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.005 66.4
TePb (mp-19717) <1 1 0> <0 0 1> 0.005 243.4
C (mp-66) <1 1 0> <0 0 1> 0.006 18.0
C (mp-66) <1 0 0> <0 1 0> 0.007 38.3
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.009 66.4
SiC (mp-8062) <1 1 0> <0 0 1> 0.009 27.0
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.010 90.2
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.015 228.9
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.016 189.3
InAs (mp-20305) <1 1 1> <1 1 0> 0.016 66.4
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.016 95.7
WS2 (mp-224) <1 1 0> <0 0 1> 0.024 234.4
LaF3 (mp-905) <1 0 1> <0 0 1> 0.028 279.5
KP(HO2)2 (mp-23959) <0 1 1> <0 0 1> 0.028 108.2
MgAl2O4 (mp-3536) <1 1 1> <1 1 0> 0.030 232.6
KP(HO2)2 (mp-23959) <1 0 0> <0 1 0> 0.031 114.9
AlN (mp-661) <1 1 0> <0 1 0> 0.034 191.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.036 228.9
CdSe (mp-2691) <1 1 1> <1 1 0> 0.037 66.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.038 228.9
LaF3 (mp-905) <1 1 1> <0 0 1> 0.041 207.4
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.043 191.5
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.052 191.5
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.053 228.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.056 144.3
BN (mp-984) <1 0 1> <0 0 1> 0.057 81.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.062 180.3
GaSb (mp-1156) <1 1 1> <1 1 0> 0.063 66.4
TiO2 (mp-390) <0 0 1> <0 1 0> 0.065 57.4
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.067 279.5
CdSe (mp-2691) <1 1 0> <0 0 1> 0.076 54.1
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.076 228.9
SiC (mp-7631) <1 0 1> <0 0 1> 0.078 189.3
SiC (mp-7631) <1 0 0> <0 0 1> 0.079 189.3
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.091 66.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 1 0> 0.092 114.9
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.092 66.4
GaSe (mp-1943) <1 0 0> <0 1 0> 0.098 134.0
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.099 153.3
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.100 189.3
PbSe (mp-2201) <1 1 1> <1 1 0> 0.107 66.4
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.111 191.5
GaSb (mp-1156) <1 1 0> <0 0 1> 0.113 54.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.117 189.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.117 225.4
SiC (mp-8062) <1 0 0> <1 1 0> 0.127 132.9
InP (mp-20351) <1 1 0> <0 0 1> 0.130 99.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
274 175 196 0 0 0
175 369 95 0 0 0
196 95 319 0 0 0
0 0 0 51 0 0
0 0 0 0 133 0
0 0 0 0 0 139
Compliance Tensor Sij (10-12Pa-1)
8.8 -3 -4.5 0 0 0
-3 4 0.7 0 0 0
-4.5 0.7 5.7 0 0 0
0 0 0 19.5 0 0
0 0 0 0 7.5 0
0 0 0 0 0 7.2
Shear Modulus GV
98 GPa
Bulk Modulus KV
210 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
210 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
210 GPa
Elastic Anisotropy
1.65
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
275
U Values
--
Pseudopotentials
VASP PAW: V_pv Ni_pv
Final Energy/Atom
-7.1210 eV
Corrected Energy
-21.3629 eV
-21.3629 eV = -21.3629 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105441

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)