material

TlPd3

ID:

mp-571030

DOI:

10.17188/1276055

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in b lattice parameter during relaxation.
  3. Large change in c lattice parameter during relaxation.
  4. Large change in volume during relaxation.

Tags: Palladium thallium (3/1) - HT

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
-0.220 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
12.72 g/cm3

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

Decomposes To
Stable
Band Gap
0.138 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.003 320.8
Ni (mp-23) <1 0 0> <0 0 1> 0.005 160.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.008 129.6
CdS (mp-672) <1 0 1> <0 0 1> 0.008 196.0
InP (mp-20351) <1 0 0> <0 0 1> 0.015 35.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.016 291.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.018 137.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.020 91.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.021 71.3
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.021 259.2
BN (mp-984) <1 0 0> <1 0 0> 0.030 97.2
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.041 274.9
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.046 137.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.070 160.4
AlN (mp-661) <1 1 0> <1 0 0> 0.071 356.4
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.073 332.8
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.082 267.3
Au (mp-81) <1 1 0> <1 0 1> 0.085 74.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.087 89.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.087 142.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.089 35.6
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.103 124.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.108 196.0
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.109 259.2
Ag (mp-124) <1 1 0> <1 0 1> 0.112 74.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.113 89.1
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.114 229.1
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.118 229.1
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.120 183.3
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.121 259.2
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.122 231.7
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.122 160.4
Te2W (mp-22693) <0 0 1> <0 0 1> 0.131 285.2
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.132 110.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.135 320.8
CdTe (mp-406) <1 0 0> <0 0 1> 0.137 89.1
GaTe (mp-542812) <0 0 1> <1 0 0> 0.137 226.8
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.139 332.8
GaSe (mp-1943) <1 0 0> <1 1 0> 0.156 137.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.158 91.6
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.163 129.6
PbSe (mp-2201) <1 1 0> <1 0 1> 0.170 110.9
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.172 285.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.175 160.4
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.181 324.0
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.185 245.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.187 71.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.188 320.7
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.192 231.7
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.193 129.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
173 99 124 0 0 0
99 173 124 0 0 0
124 124 159 0 0 0
0 0 0 63 0 0
0 0 0 0 63 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
13 -0.4 -9.8 0 0 0
-0.4 13 -9.8 0 0 0
-9.8 -9.8 21.6 0 0 0
0 0 0 15.9 0 0
0 0 0 0 15.9 0
0 0 0 0 0 23.9
Shear Modulus GV
44 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
1.44
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Tl_d Pd
Final Energy/Atom
-4.6916 eV
Corrected Energy
-18.7663 eV
-18.7663 eV = -18.7663 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105729

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)