material

VPt

ID:

mp-2678

DOI:

10.17188/1201238


Tags: Platinum vanadium (1/1) - HT Platinum vanadium (1/1)

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
-0.558 eV

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

Energy Above Hull / Atom
0.002 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
14.26 g/cm3

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

Decomposes To
VPt
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
P4/mmm [123]
Hall
-P 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]
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.000 212.1
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.005 65.8
Ga2O3 (mp-886) <1 1 1> <1 1 0> 0.012 254.7
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.015 211.9
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.024 73.1
KCl (mp-23193) <1 1 1> <1 0 0> 0.024 211.9
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.029 211.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.029 65.8
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.033 84.8
Cu (mp-30) <1 0 0> <0 0 1> 0.055 65.8
BN (mp-984) <1 1 1> <1 0 0> 0.072 169.5
Te2W (mp-22693) <1 0 0> <0 0 1> 0.080 292.5
AlN (mp-661) <1 1 1> <1 0 0> 0.092 84.8
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.093 116.7
Al (mp-134) <1 0 0> <0 0 1> 0.096 65.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.106 36.6
Ge (mp-32) <1 0 0> <0 0 1> 0.110 65.8
MoS2 (mp-1434) <1 0 1> <1 0 1> 0.113 206.0
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.116 180.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.119 14.6
Te2W (mp-22693) <0 0 1> <1 1 1> 0.144 66.7
Ni (mp-23) <1 1 0> <0 0 1> 0.171 190.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.174 233.1
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.180 285.2
MoSe2 (mp-1634) <1 1 0> <1 1 1> 0.182 266.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.205 138.9
BN (mp-984) <1 0 0> <0 0 1> 0.218 58.5
InAs (mp-20305) <1 1 0> <1 1 1> 0.224 266.8
WS2 (mp-224) <1 0 1> <1 0 0> 0.229 233.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.234 65.8
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.240 146.3
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.254 160.9
Ge (mp-32) <1 1 1> <1 0 1> 0.257 115.9
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.269 65.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.271 36.6
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.275 109.7
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.275 169.5
C (mp-48) <1 0 1> <1 0 0> 0.277 158.9
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.282 42.4
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.312 84.8
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.317 264.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.318 65.8
Ni (mp-23) <1 1 1> <1 1 1> 0.341 150.1
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.343 116.5
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.349 167.4
GaAs (mp-2534) <1 1 1> <1 0 1> 0.353 115.9
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.369 160.9
AlN (mp-661) <0 0 1> <1 0 1> 0.379 25.7
KP(HO2)2 (mp-23959) <0 0 1> <1 1 1> 0.383 150.1
CaCO3 (mp-3953) <1 1 1> <1 1 1> 0.398 150.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
517 68 150 0 0 0
68 517 150 0 0 0
150 150 417 0 0 0
0 0 0 160 0 0
0 0 0 0 160 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
2.2 -0.1 -0.8 0 0 0
-0.1 2.2 -0.8 0 0 0
-0.8 -0.8 2.9 0 0 0
0 0 0 6.3 0 0
0 0 0 0 6.3 0
0 0 0 0 0 13.9
Shear Modulus GV
151 GPa
Bulk Modulus KV
243 GPa
Shear Modulus GR
131 GPa
Bulk Modulus KR
243 GPa
Shear Modulus GVRH
141 GPa
Bulk Modulus KVRH
243 GPa
Elastic Anisotropy
0.75
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: V_pv Pt
Final Energy/Atom
-8.1240 eV
Corrected Energy
-32.4958 eV
-32.4958 eV = -32.4958 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105835
  • 649839

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)