material

VNi3

ID:

mp-171

DOI:

10.17188/1192331


Tags: Nickel vanadium (3/1)

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
-0.246 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
8.44 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.003 62.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.006 143.4
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.006 143.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.012 62.1
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.013 197.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.025 62.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.025 111.8
LiF (mp-1138) <1 1 1> <1 1 0> 0.042 143.4
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.047 248.4
Ni (mp-23) <1 0 0> <0 0 1> 0.072 12.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.080 161.5
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.080 151.8
BN (mp-984) <0 0 1> <0 0 1> 0.084 87.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.090 87.0
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.098 225.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.103 111.8
TePb (mp-19717) <1 1 1> <1 0 1> 0.109 225.9
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.111 151.8
AlN (mp-661) <1 1 0> <1 1 0> 0.111 107.6
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.121 141.2
Te2W (mp-22693) <0 1 1> <0 0 1> 0.128 173.9
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.138 254.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.145 161.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.159 111.8
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.159 278.9
CdS (mp-672) <1 0 1> <1 0 1> 0.163 225.9
NaCl (mp-22862) <1 1 0> <1 0 1> 0.171 225.9
InP (mp-20351) <1 1 1> <1 0 0> 0.171 304.2
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.172 107.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.178 111.8
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.182 225.9
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.191 225.9
CdTe (mp-406) <1 1 1> <1 0 1> 0.191 225.9
Al (mp-134) <1 1 1> <1 1 0> 0.198 143.4
WS2 (mp-224) <1 0 0> <0 0 1> 0.199 223.6
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.199 141.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.201 62.1
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.201 347.8
C (mp-66) <1 1 0> <1 1 0> 0.217 35.9
InSb (mp-20012) <1 1 1> <1 0 1> 0.219 225.9
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.223 111.8
ZnO (mp-2133) <1 1 0> <0 0 1> 0.225 211.2
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.240 74.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.245 111.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.252 71.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.254 335.4
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.258 169.4
Mg (mp-153) <1 0 1> <0 0 1> 0.261 211.2
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.281 151.8
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.294 310.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
294 189 161 0 0 0
189 294 161 -0 0 0
161 161 310 0 0 0
0 -0 0 136 0 0
0 0 0 0 136 0
0 0 0 0 0 143
Compliance Tensor Sij (10-12Pa-1)
6.4 -3.2 -1.6 0 0 0
-3.2 6.4 -1.6 0 0 0
-1.6 -1.6 4.9 0 0 0
0 0 0 7.4 0 0
0 0 0 0 7.4 0
0 0 0 0 0 7
Shear Modulus GV
109 GPa
Bulk Modulus KV
213 GPa
Shear Modulus GR
93 GPa
Bulk Modulus KR
213 GPa
Shear Modulus GVRH
101 GPa
Bulk Modulus KVRH
213 GPa
Elastic Anisotropy
0.86
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
90
U Values
--
Pseudopotentials
VASP PAW: V_pv Ni_pv
Final Energy/Atom
-6.8486 eV
Corrected Energy
-27.3944 eV
-27.3944 eV = -27.3944 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 647033
  • 105442
  • 105443
  • 647029
  • 647034

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)