material

V3Pd

ID:

mp-1664

DOI:

10.17188/1192084


Tags: Palladium 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
-0.136 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
7.71 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
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
TiO2 (mp-390) <0 0 1> <1 0 0> 0.001 116.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.001 208.8
GaN (mp-804) <1 1 0> <1 1 0> 0.002 262.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.002 262.5
AlN (mp-661) <0 0 1> <1 1 1> 0.004 160.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.008 208.8
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.018 262.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.018 120.5
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.019 160.7
Ag (mp-124) <1 1 1> <1 1 1> 0.025 120.5
Ag (mp-124) <1 1 0> <1 1 0> 0.025 98.4
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.038 295.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.045 278.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.045 131.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.050 278.4
KCl (mp-23193) <1 1 1> <1 1 1> 0.052 281.3
C (mp-48) <0 0 1> <1 0 0> 0.068 185.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.069 281.3
C (mp-66) <1 0 0> <1 0 0> 0.075 116.0
WS2 (mp-224) <1 0 1> <1 1 0> 0.085 229.7
C (mp-66) <1 1 0> <1 1 0> 0.092 196.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.101 120.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.106 295.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.137 208.8
Te2W (mp-22693) <1 1 1> <1 1 0> 0.142 229.7
CdS (mp-672) <1 1 1> <1 0 0> 0.144 208.8
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.154 278.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.163 232.0
Cu (mp-30) <1 1 1> <1 1 1> 0.170 160.7
CdS (mp-672) <1 1 0> <1 1 0> 0.177 98.4
Mg (mp-153) <0 0 1> <1 1 0> 0.177 131.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.189 348.0
TiO2 (mp-390) <1 1 0> <1 1 0> 0.193 262.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.200 278.4
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.202 281.3
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.205 229.7
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.206 116.0
Ni (mp-23) <1 1 1> <1 1 1> 0.208 281.3
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.216 131.2
WS2 (mp-224) <0 0 1> <1 1 0> 0.217 131.2
Cu (mp-30) <1 0 0> <1 0 0> 0.220 116.0
TiO2 (mp-390) <1 0 0> <1 0 0> 0.226 185.6
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.234 281.3
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.237 328.1
Al (mp-134) <1 0 0> <1 0 0> 0.250 208.8
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.251 160.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.256 208.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.256 131.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
339 126 126 0 0 0
126 339 126 0 0 0
126 126 339 0 0 0
0 0 0 57 0 0
0 0 0 0 57 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
3.7 -1 -1 0 0 0
-1 3.7 -1 0 0 0
-1 -1 3.7 0 0 0
0 0 0 17.5 0 0
0 0 0 0 17.5 0
0 0 0 0 0 17.5
Shear Modulus GV
77 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
197 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: V_pv Pd
Final Energy/Atom
-8.2372 eV
Corrected Energy
-65.8976 eV
-65.8976 eV = -65.8976 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105739
  • 649092

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)