material

TlPd3

ID:

mp-569785

DOI:

10.17188/1275254


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
-0.198 eV

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

Energy Above Hull / Atom
0.022 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
12.71 g/cm3

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

Decomposes To
TlPd3
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.001 301.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.004 66.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.004 94.6
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.005 115.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.006 94.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.008 16.7
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.008 260.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.009 23.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.009 29.0
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.011 267.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.013 86.9
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.016 307.6
GaN (mp-804) <0 0 1> <1 1 1> 0.018 115.9
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.026 217.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.028 334.6
BN (mp-984) <0 0 1> <1 1 1> 0.030 86.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.031 71.0
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.034 307.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.034 150.6
Si (mp-149) <1 0 0> <1 0 0> 0.035 150.6
PbSe (mp-2201) <1 1 1> <1 1 1> 0.036 202.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.037 260.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.039 150.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.039 94.6
Ge (mp-32) <1 0 0> <1 0 0> 0.041 33.5
Ge (mp-32) <1 1 0> <1 1 0> 0.043 47.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.044 133.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.045 29.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.046 29.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.050 260.3
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.051 86.9
SiC (mp-11714) <0 0 1> <1 1 0> 0.051 165.6
SiC (mp-7631) <0 0 1> <1 1 0> 0.054 165.6
GaTe (mp-542812) <0 0 1> <1 0 0> 0.057 150.6
GaSb (mp-1156) <1 1 1> <1 1 1> 0.068 202.8
GaTe (mp-542812) <1 0 0> <1 0 0> 0.069 133.8
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.071 231.8
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.071 165.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.078 150.6
GaN (mp-804) <1 0 0> <1 1 0> 0.082 283.9
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.089 212.9
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.093 133.8
MgO (mp-1265) <1 1 1> <1 0 0> 0.096 251.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.098 115.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.099 115.9
CdSe (mp-2691) <1 1 1> <1 1 1> 0.100 202.8
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.100 202.8
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.101 251.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.102 33.5
BN (mp-984) <1 1 1> <1 1 0> 0.102 236.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
148 124 124 0 0 0
124 148 124 0 0 0
124 124 148 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
28.5 -13 -13 0 0 0
-13 28.5 -13 0 0 0
-13 -13 28.5 0 0 0
0 0 0 20.7 0 0
0 0 0 0 20.7 0
0 0 0 0 0 20.7
Shear Modulus GV
34 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
2.70
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Tl_d Pd
Final Energy/Atom
-4.6695 eV
Corrected Energy
-18.6781 eV
-18.6781 eV = -18.6781 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)