material

VPt3
ID:

mp-2705
DOI:

10.17188/1201300

Tags: Platinum vanadium (3/1)

Material Details

Final Magnetic Moment
0.672 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
-0.459 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
17.57 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
GaP (mp-2490) <1 0 0> <0 0 1> 0.000 30.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.004 218.5
Mg (mp-153) <0 0 1> <0 0 1> 0.007 166.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.011 136.4
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.014 218.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.021 30.3
PbSe (mp-2201) <1 1 0> <1 0 1> 0.030 275.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.038 166.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.039 166.7
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.049 287.9
CdS (mp-672) <1 0 0> <1 1 1> 0.053 231.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.058 197.0
GaSb (mp-1156) <1 1 0> <1 0 1> 0.065 275.3
GaN (mp-804) <1 0 1> <1 0 1> 0.074 172.1
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.086 43.7
Mg (mp-153) <1 1 0> <1 1 0> 0.087 87.4
Te2W (mp-22693) <0 0 1> <0 0 1> 0.089 333.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.098 75.8
MgO (mp-1265) <1 1 0> <0 0 1> 0.099 333.3
CdSe (mp-2691) <1 1 0> <1 0 1> 0.105 275.3
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.113 262.2
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.116 227.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.118 60.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.124 75.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.124 166.7
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.131 151.5
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.137 43.7
AlN (mp-661) <1 1 1> <1 0 1> 0.151 172.1
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.155 92.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.156 121.2
C (mp-66) <1 1 1> <1 0 1> 0.156 309.7
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.158 309.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.162 197.0
Ni (mp-23) <1 1 0> <1 0 0> 0.169 278.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.181 87.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.182 136.4
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.187 92.7
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.193 68.8
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.195 218.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.206 75.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.216 43.7
Si (mp-149) <1 0 0> <0 0 1> 0.218 30.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.222 287.9
Mg (mp-153) <1 1 1> <1 1 0> 0.230 305.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.234 30.3
C (mp-48) <1 1 1> <0 0 1> 0.239 303.0
GaN (mp-804) <1 1 0> <1 1 0> 0.247 87.4
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.249 275.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.258 257.6
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.261 43.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
340 204 184 0 0 0
204 340 184 0 0 0
184 184 343 0 0 0
0 0 0 136 0 0
0 0 0 0 136 0
0 0 0 0 0 163
Compliance Tensor Sij (10-12Pa-1)
5.1 -2.2 -1.6 0 0 0
-2.2 5.1 -1.6 0 0 0
-1.6 -1.6 4.6 0 0 0
0 0 0 7.4 0 0
0 0 0 0 7.4 0
0 0 0 0 0 6.1
Shear Modulus GV
117 GPa
Bulk Modulus KV
241 GPa
Shear Modulus GR
105 GPa
Bulk Modulus KR
241 GPa
Shear Modulus GVRH
111 GPa
Bulk Modulus KVRH
241 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.30

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.3571 0.028 4
CrFeCoNi (mp-1012640) 0.4883 0.057 4
TcPt3 (mp-972326) 0.0181 0.000 2
CrNi3 (mp-1007923) 0.0232 0.001 2
TiAg (mp-1961) 0.0226 0.165 2
SnGe3 (mp-979254) 0.0013 0.294 2
VNi3 (mp-171) 0.0199 0.000 2
LiCa6Ge (mp-12609) 0.3353 0.184 3
ZnCu2Ni (mp-30593) 0.1083 0.002 3
Cr22Ni50Mo3 (mp-767825) 0.3856 0.000 3
GaCo2Ni (mp-1018060) 0.2932 0.080 3
CrCoPt2 (mp-570863) 0.3003 0.035 3
Th (mp-37) 0.2740 0.000 1
Hg (mp-753304) 0.3108 0.012 1
Ce (mp-567332) 0.2995 0.007 1
Rb (mp-12628) 0.2835 0.003 1
Pr (mp-20537) 0.2794 0.010 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
90
U Values
--
Pseudopotentials
VASP PAW: V_pv Pt
Final Energy/Atom
-7.2697 eV
Corrected Energy
-29.0789 eV
-29.0789 eV = -29.0789 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105840
  • 659970
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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)