material

VPd2

ID:

mp-11549

DOI:

10.17188/1188053


Tags: Palladium 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
-0.283 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
10.04 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]
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.020 83.8
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.035 137.4
GaSe (mp-1943) <0 0 1> <1 0 1> 0.037 100.4
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.061 282.7
InAs (mp-20305) <1 0 0> <0 1 0> 0.068 114.5
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.069 83.8
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.071 114.5
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.075 183.2
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.075 91.6
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.076 272.2
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.079 313.4
SiC (mp-11714) <1 0 0> <0 1 1> 0.079 125.9
GaTe (mp-542812) <1 0 1> <1 1 0> 0.083 195.9
Cu (mp-30) <1 1 1> <1 1 1> 0.083 202.7
LiF (mp-1138) <1 1 0> <0 0 1> 0.086 94.2
CsI (mp-614603) <1 1 0> <0 0 1> 0.086 261.7
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.087 94.2
SiC (mp-8062) <1 0 0> <0 1 0> 0.091 114.5
Ge (mp-32) <1 1 0> <0 0 1> 0.099 94.2
KCl (mp-23193) <1 1 0> <0 0 1> 0.100 115.2
PbSe (mp-2201) <1 1 1> <1 1 1> 0.102 202.7
CdS (mp-672) <1 0 0> <0 1 0> 0.103 114.5
GaP (mp-2490) <1 0 0> <0 1 0> 0.106 91.6
Bi2Se3 (mp-541837) <1 0 0> <0 1 0> 0.113 251.9
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.113 251.3
Te2W (mp-22693) <0 1 0> <1 0 1> 0.115 267.7
Ni (mp-23) <1 0 0> <0 1 0> 0.121 183.2
Ag (mp-124) <1 0 0> <0 1 0> 0.124 68.7
WS2 (mp-224) <1 0 0> <1 1 0> 0.124 274.2
Al2O3 (mp-1143) <1 1 1> <0 0 1> 0.132 219.9
Te2W (mp-22693) <0 0 1> <0 1 1> 0.132 176.2
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.132 83.8
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.134 91.6
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.134 219.9
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.138 146.6
GaSb (mp-1156) <1 1 1> <1 1 1> 0.142 202.7
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.144 276.9
GaAs (mp-2534) <1 1 0> <0 0 1> 0.150 94.2
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.154 117.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.161 73.3
TiO2 (mp-390) <1 0 0> <0 0 1> 0.161 73.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.164 41.9
CaCO3 (mp-3953) <1 0 1> <1 0 1> 0.165 267.7
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.170 78.3
BN (mp-984) <1 0 0> <1 0 1> 0.173 133.9
Si (mp-149) <1 1 0> <0 0 1> 0.173 41.9
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.180 267.7
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.181 261.7
CdSe (mp-2691) <1 1 1> <1 1 1> 0.184 202.7
CdSe (mp-2691) <1 0 0> <0 1 0> 0.185 114.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
254 175 166 0 0 0
175 300 93 0 0 0
166 93 296 0 0 0
0 0 0 52 0 0
0 0 0 0 117 0
0 0 0 0 0 111
Compliance Tensor Sij (10-12Pa-1)
9.5 -4.3 -4 0 0 0
-4.3 5.7 0.6 0 0 0
-4 0.6 5.4 0 0 0
0 0 0 19.1 0 0
0 0 0 0 8.6 0
0 0 0 0 0 9
Shear Modulus GV
84 GPa
Bulk Modulus KV
191 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
190 GPa
Elastic Anisotropy
1.23
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
275
U Values
--
Pseudopotentials
VASP PAW: V_pv Pd
Final Energy/Atom
-6.7570 eV
Corrected Energy
-20.2711 eV
-20.2711 eV = -20.2711 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105741

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)