material

V3Pt

ID:

mp-2211

DOI:

10.17188/1197352


Tags: Platinum vanadium (1/3)

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
-0.433 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
10.35 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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

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]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 115.9
Au (mp-81) <1 1 1> <1 1 1> 0.000 120.5
Au (mp-81) <1 1 0> <1 1 0> 0.000 98.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.001 262.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.003 208.7
GaN (mp-804) <1 1 0> <1 1 0> 0.004 262.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.005 208.7
AlN (mp-661) <0 0 1> <1 1 1> 0.007 160.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.015 120.5
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.016 160.6
Ag (mp-124) <1 1 1> <1 1 1> 0.022 120.5
Ag (mp-124) <1 1 0> <1 1 0> 0.022 98.4
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.023 262.3
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.035 295.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.049 278.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.060 131.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.060 278.2
KCl (mp-23193) <1 1 1> <1 1 1> 0.068 281.1
C (mp-66) <1 0 0> <1 0 0> 0.072 115.9
C (mp-48) <0 0 1> <1 0 0> 0.073 185.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.090 281.1
WS2 (mp-224) <1 0 1> <1 1 0> 0.107 229.5
C (mp-66) <1 1 0> <1 1 0> 0.116 196.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.128 120.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.133 295.1
Te2W (mp-22693) <1 1 1> <1 1 0> 0.149 229.5
CdS (mp-672) <1 1 1> <1 0 0> 0.161 208.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.167 231.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.167 208.7
Cu (mp-30) <1 1 1> <1 1 1> 0.176 160.6
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.193 278.2
Mg (mp-153) <0 0 1> <1 1 0> 0.211 131.2
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.214 115.9
CdS (mp-672) <1 1 0> <1 1 0> 0.214 98.4
Ni (mp-23) <1 1 1> <1 1 1> 0.217 281.1
TiO2 (mp-390) <1 1 0> <1 1 0> 0.225 262.3
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.238 278.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.239 347.8
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.240 281.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.249 185.5
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.258 229.5
Cu (mp-30) <1 0 0> <1 0 0> 0.264 115.9
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.264 160.6
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.264 131.2
WS2 (mp-224) <0 0 1> <1 1 0> 0.265 131.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.268 131.2
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.285 162.3
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.285 327.9
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.294 281.1
Al (mp-134) <1 0 0> <1 0 0> 0.297 208.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
377 138 138 0 0 0
138 377 138 0 0 0
138 138 377 0 0 0
0 0 0 79 0 0
0 0 0 0 79 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.9 -0.9 0 0 0
-0.9 3.3 -0.9 0 0 0
-0.9 -0.9 3.3 0 0 0
0 0 0 12.6 0 0
0 0 0 0 12.6 0
0 0 0 0 0 12.6
Shear Modulus GV
95 GPa
Bulk Modulus KV
218 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
218 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
218 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: V_pv Pt
Final Energy/Atom
-8.7555 eV
Corrected Energy
-70.0438 eV
-70.0438 eV = -70.0438 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 649824
  • 649827
  • 649821
  • 105837

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)