material

VPt2

ID:

mp-12108

DOI:

10.17188/1188585


Tags: Platinum 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
-0.557 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
16.54 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]
GaSe (mp-1943) <1 0 0> <1 0 1> 0.008 67.9
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.009 278.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.010 129.1
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.022 79.4
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.025 92.6
CdS (mp-672) <1 0 0> <0 1 0> 0.030 115.7
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.047 84.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.053 164.4
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.054 205.4
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.057 205.4
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.064 273.0
BN (mp-984) <1 0 0> <1 0 1> 0.083 135.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.084 84.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.086 258.3
KCl (mp-23193) <1 1 0> <0 0 1> 0.090 115.5
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.095 94.5
LiF (mp-1138) <1 1 0> <0 0 1> 0.102 94.5
GaSe (mp-1943) <0 0 1> <1 0 1> 0.103 101.8
SiC (mp-7631) <1 0 0> <0 1 1> 0.108 279.6
CaCO3 (mp-3953) <1 0 1> <1 0 1> 0.110 271.6
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.111 283.5
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.117 228.7
Ag (mp-124) <1 1 1> <1 0 1> 0.117 237.6
C (mp-48) <0 0 1> <0 1 0> 0.120 162.0
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.129 42.0
Si (mp-149) <1 1 0> <0 0 1> 0.137 42.0
Cu (mp-30) <1 1 1> <1 1 1> 0.137 205.4
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.140 279.6
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.153 161.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.156 220.5
Ge (mp-32) <1 1 0> <0 0 1> 0.158 94.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.161 290.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.191 115.5
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.192 273.0
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.193 105.0
Al2O3 (mp-1143) <1 1 1> <0 0 1> 0.201 220.5
Te2W (mp-22693) <0 1 0> <1 0 1> 0.211 271.6
InP (mp-20351) <1 1 0> <1 1 0> 0.258 198.6
TiO2 (mp-390) <1 0 0> <0 0 1> 0.260 73.5
Bi2Se3 (mp-541837) <1 0 0> <0 1 0> 0.264 254.6
GaAs (mp-2534) <1 1 0> <0 0 1> 0.267 94.5
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.274 252.0
C (mp-48) <1 0 1> <0 1 0> 0.275 138.9
GaSe (mp-1943) <1 0 1> <0 0 1> 0.275 136.5
Ni (mp-23) <1 1 0> <0 0 1> 0.277 189.0
Au (mp-81) <1 1 1> <1 0 1> 0.280 237.6
AlN (mp-661) <1 0 1> <1 1 0> 0.289 158.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.308 73.5
Te2W (mp-22693) <0 0 1> <0 1 1> 0.311 177.9
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.328 210.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
351 218 187 0 0 0
218 382 115 0 0 0
187 115 446 0 0 0
0 0 0 82 0 0
0 0 0 0 153 0
0 0 0 0 0 155
Compliance Tensor Sij (10-12Pa-1)
5.3 -2.5 -1.6 0 0 0
-2.5 4.1 0 0 0 0
-1.6 0 2.9 0 0 0
0 0 0 12.2 0 0
0 0 0 0 6.5 0
0 0 0 0 0 6.5
Shear Modulus GV
122 GPa
Bulk Modulus KV
247 GPa
Shear Modulus GR
106 GPa
Bulk Modulus KR
246 GPa
Shear Modulus GVRH
114 GPa
Bulk Modulus KVRH
246 GPa
Elastic Anisotropy
0.72
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
275
U Values
--
Pseudopotentials
VASP PAW: V_pv Pt
Final Energy/Atom
-7.6195 eV
Corrected Energy
-22.8585 eV
-22.8585 eV = -22.8585 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 649823

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)