material

TaPd3

ID:

mp-582360

DOI:

10.17188/1276970


Tags: Palladium tantalum (3/1)

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
Non-magnetic
Formation Energy / Atom
-0.422 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.068 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
13.20 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
TaPd3
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
GaN (mp-804) <0 0 1> <0 0 1> 0.000 26.9
CdS (mp-672) <0 0 1> <0 0 1> 0.004 107.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.009 53.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.010 107.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.014 107.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.022 188.1
CsI (mp-614603) <1 1 1> <0 0 1> 0.025 107.5
CsI (mp-614603) <1 1 0> <1 0 0> 0.064 260.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.073 80.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.073 349.3
GaN (mp-804) <1 1 0> <1 0 0> 0.079 260.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.083 241.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.100 107.5
C (mp-48) <0 0 1> <0 0 1> 0.102 188.1
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.112 130.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.132 322.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.146 214.9
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.160 130.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.162 214.9
Mg (mp-153) <1 1 0> <1 0 0> 0.176 260.8
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.187 349.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.187 130.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.209 53.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.238 214.9
GaP (mp-2490) <1 1 0> <1 0 0> 0.254 130.4
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.259 130.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.277 130.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.280 241.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.294 26.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.296 26.9
GaN (mp-804) <1 1 1> <0 0 1> 0.327 214.9
WS2 (mp-224) <1 0 1> <0 0 1> 0.339 322.4
Mg (mp-153) <1 1 1> <0 0 1> 0.364 214.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.389 322.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.411 130.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.443 295.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.468 130.4
InP (mp-20351) <1 1 1> <0 0 1> 0.472 188.1
Mg (mp-153) <0 0 1> <0 0 1> 0.478 26.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.480 107.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.501 80.6
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.523 130.4
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.633 53.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.639 161.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.662 188.1
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.665 188.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.695 322.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.702 80.6
ZnO (mp-2133) <1 1 0> <0 0 1> 0.703 268.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.718 295.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
339 158 127 0 0 0
158 339 127 0 0 0
127 127 308 0 0 0
0 0 0 57 0 0
0 0 0 0 57 0
0 0 0 0 0 90
Compliance Tensor Sij (10-12Pa-1)
4 -1.5 -1 0 0 0
-1.5 4 -1 0 0 0
-1 -1 4.1 0 0 0
0 0 0 17.7 0 0
0 0 0 0 17.7 0
0 0 0 0 0 11.1
Shear Modulus GV
79 GPa
Bulk Modulus KV
201 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
199 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
200 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
14
U Values
--
Pseudopotentials
VASP PAW: Ta_pv Pd
Final Energy/Atom
-7.2646 eV
Corrected Energy
-290.5836 eV
-290.5836 eV = -290.5836 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 648968

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)