material

VPd3

ID:

mp-873

DOI:

10.17188/1312617


Tags: Palladium vanadium (3/1)

Material Details

Final Magnetic Moment
0.656 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
-0.257 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
10.40 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 ↑ ↓

  • 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]
WS2 (mp-224) <1 0 0> <1 0 1> 0.014 135.9
Mg (mp-153) <1 0 1> <1 0 1> 0.018 169.9
CdSe (mp-2691) <1 1 0> <1 0 1> 0.019 271.9
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.022 226.0
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.022 286.3
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.024 271.9
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.025 215.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.030 195.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.033 120.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.034 30.1
InAs (mp-20305) <1 1 0> <1 0 1> 0.035 271.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.038 43.1
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.045 305.8
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.047 215.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.052 43.1
Si (mp-149) <1 0 0> <0 0 1> 0.052 30.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.059 30.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.063 165.7
Mg (mp-153) <1 1 0> <1 1 0> 0.065 86.2
Te2W (mp-22693) <0 0 1> <0 0 1> 0.066 331.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.067 135.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.079 43.1
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.079 286.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.085 30.1
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.086 150.7
MgO (mp-1265) <1 1 0> <0 0 1> 0.087 331.5
SiC (mp-7631) <1 0 1> <0 0 1> 0.098 241.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.100 172.3
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.113 213.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.127 129.2
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.129 226.0
AlN (mp-661) <1 1 1> <1 0 1> 0.136 169.9
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.138 237.9
GaN (mp-804) <1 0 1> <1 0 1> 0.138 169.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.139 195.9
Au (mp-81) <1 1 1> <1 0 1> 0.146 271.9
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.150 68.0
AlN (mp-661) <1 0 0> <0 0 1> 0.151 316.4
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.158 305.8
Ag (mp-124) <1 1 1> <1 0 1> 0.173 271.9
C (mp-48) <1 0 0> <1 0 1> 0.176 135.9
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.176 286.3
Te2W (mp-22693) <0 1 0> <0 0 1> 0.177 271.2
C (mp-66) <1 1 1> <1 0 1> 0.183 305.8
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.184 86.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.188 75.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.189 195.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.193 215.4
GaP (mp-2490) <1 1 1> <1 0 0> 0.193 213.2
MoSe2 (mp-1634) <1 1 1> <1 0 1> 0.194 271.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
231 164 138 0 0 0
164 231 138 -0 0 0
138 138 256 0 0 0
0 -0 0 107 0 0
0 0 0 0 107 0
0 0 0 0 0 118
Compliance Tensor Sij (10-12Pa-1)
9.5 -5.5 -2.2 0 0 0
-5.5 9.5 -2.2 0 0 0
-2.2 -2.2 6.3 0 0 0
0 0 0 9.4 0 0
0 0 0 0 9.4 0
0 0 0 0 0 8.4
Shear Modulus GV
85 GPa
Bulk Modulus KV
178 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
178 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
178 GPa
Elastic Anisotropy
1.29
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
90
U Values
--
Pseudopotentials
VASP PAW: V_pv Pd
Final Energy/Atom
-6.4058 eV
Corrected Energy
-25.6233 eV
-25.6233 eV = -25.6233 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 659961
  • 105742

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)