material

TaPd3

ID:

mp-30836

DOI:

10.17188/1205192


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
Unknown
Formation Energy / Atom
-0.490 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
13.29 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%)

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]
GaSb (mp-1156) <1 0 0> <0 0 1> 0.000 77.4
Au (mp-81) <1 0 0> <0 0 1> 0.001 139.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.003 31.0
GaN (mp-804) <0 0 1> <0 0 1> 0.005 170.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.005 77.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.006 61.9
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.006 269.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.007 77.4
C (mp-48) <1 0 1> <1 1 0> 0.007 179.8
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.038 286.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.038 278.6
Ag (mp-124) <1 0 0> <0 0 1> 0.039 139.3
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.042 61.9
Ni (mp-23) <1 0 0> <0 0 1> 0.043 61.9
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.061 282.8
WS2 (mp-224) <1 1 0> <1 1 0> 0.062 314.6
C (mp-48) <1 0 0> <1 0 1> 0.080 212.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.085 77.4
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.106 247.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.106 179.8
Mg (mp-153) <1 0 1> <1 0 1> 0.131 247.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.141 139.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.150 77.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.162 134.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.171 61.9
NaCl (mp-22862) <1 1 1> <1 0 0> 0.172 222.4
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.177 309.5
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.178 216.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.180 77.4
GaN (mp-804) <1 0 1> <1 0 1> 0.196 247.4
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.227 254.2
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.234 282.8
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.236 176.7
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.236 224.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.241 201.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.245 278.6
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.255 247.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.255 44.9
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.256 176.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.264 46.4
Au (mp-81) <1 1 0> <1 0 1> 0.275 247.4
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.282 127.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.283 127.1
C (mp-48) <1 1 0> <0 0 1> 0.296 263.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.302 170.2
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.302 95.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.304 170.2
Mg (mp-153) <1 0 0> <0 0 1> 0.313 232.2
MgO (mp-1265) <1 1 1> <1 0 1> 0.320 247.4
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.320 247.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
289 188 165 0 0 0
188 289 165 -0 0 0
165 165 315 0 0 0
0 -0 0 112 0 0
0 0 0 0 112 0
0 0 0 0 0 122
Compliance Tensor Sij (10-12Pa-1)
6.6 -3.3 -1.7 0 0 0
-3.3 6.6 -1.7 0 0 0
-1.7 -1.7 5 0 0 0
0 0 0 8.9 0 0
0 0 0 0 8.9 0
0 0 0 0 0 8.2
Shear Modulus GV
94 GPa
Bulk Modulus KV
214 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
214 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
214 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
90
U Values
--
Pseudopotentials
VASP PAW: Pd Ta_pv
Final Energy/Atom
-7.3330 eV
Corrected Energy
-29.3322 eV
-29.3322 eV = -29.3322 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105709

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)