material

TaPd2

ID:

mp-30835

DOI:

10.17188/1205191


Tags: Palladium tantalum (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
-0.467 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
13.65 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]
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.007 163.3
LaF3 (mp-905) <1 0 1> <0 0 1> 0.009 281.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.014 206.0
Si (mp-149) <1 0 0> <0 0 1> 0.019 90.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.024 90.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.026 157.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.029 180.2
BN (mp-984) <1 0 0> <0 0 1> 0.029 135.1
SiO2 (mp-6930) <1 0 1> <0 1 1> 0.033 353.7
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.034 213.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.038 157.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.047 206.0
KCl (mp-23193) <1 1 0> <1 0 1> 0.059 174.0
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.061 157.6
TePb (mp-19717) <1 1 0> <0 1 1> 0.063 244.9
TePb (mp-19717) <1 1 1> <0 1 1> 0.065 299.3
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.066 90.1
Ag (mp-124) <1 1 1> <0 0 1> 0.078 90.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.087 157.6
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.092 123.9
Au (mp-81) <1 1 1> <0 0 1> 0.093 90.1
LaAlO3 (mp-2920) <1 1 0> <0 1 1> 0.099 244.9
SiO2 (mp-6930) <1 1 0> <0 1 1> 0.116 190.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.116 90.1
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.122 131.7
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.134 259.0
InP (mp-20351) <1 1 1> <1 1 0> 0.136 123.6
GaSe (mp-1943) <1 0 0> <0 0 1> 0.139 67.6
Ga2O3 (mp-886) <1 1 0> <0 1 1> 0.145 217.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.151 206.0
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.154 243.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.161 131.7
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.164 90.1
CdS (mp-672) <0 0 1> <1 1 0> 0.177 123.6
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.179 54.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.181 135.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.186 213.6
CdS (mp-672) <1 0 0> <0 1 0> 0.186 173.4
KCl (mp-23193) <1 1 1> <1 1 1> 0.191 213.6
Te2W (mp-22693) <0 0 1> <0 1 0> 0.195 222.9
LaF3 (mp-905) <1 0 0> <0 0 1> 0.200 270.2
Au (mp-81) <1 0 0> <0 0 1> 0.205 157.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.215 90.1
CdS (mp-672) <1 0 1> <0 0 1> 0.234 225.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.237 213.9
PbS (mp-21276) <1 1 1> <1 1 0> 0.238 123.6
GaN (mp-804) <1 0 1> <1 1 1> 0.243 170.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.248 213.9
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.251 304.0
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.252 208.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
272 169 209 0 0 0
169 328 121 0 0 0
209 121 262 0 0 0
0 0 0 60 0 0
0 0 0 0 118 0
0 0 0 0 0 117
Compliance Tensor Sij (10-12Pa-1)
11.7 -3.1 -7.9 0 0 0
-3.1 4.5 0.4 0 0 0
-7.9 0.4 10 0 0 0
0 0 0 16.8 0 0
0 0 0 0 8.5 0
0 0 0 0 0 8.5
Shear Modulus GV
83 GPa
Bulk Modulus KV
206 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
203 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
205 GPa
Elastic Anisotropy
1.91
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
275
U Values
--
Pseudopotentials
VASP PAW: Pd Ta_pv
Final Energy/Atom
-7.8663 eV
Corrected Energy
-23.5990 eV
-23.5990 eV = -23.5990 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105708

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)