material

TlPd2Au

ID:

mp-865232

DOI:

10.17188/1310534


Material Details

Final Magnetic Moment
0.001 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
-0.173 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
14.25 g/cm3

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

Decomposes To
Tl9Pd13 + PdAu3 + 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
Fm3m [225]
Hall
-F 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%)

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) <1 0 1> <1 0 0> -0.128 304.0
GaN (mp-804) <1 0 0> <1 0 0> -0.113 304.0
Si (mp-149) <1 1 1> <1 0 0> -0.058 260.6
CeO2 (mp-20194) <1 1 1> <1 0 0> -0.055 260.6
GaP (mp-2490) <1 1 1> <1 0 0> -0.034 260.6
GaN (mp-804) <0 0 1> <1 0 0> -0.020 217.2
C (mp-66) <1 0 0> <1 0 0> 0.000 217.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.000 347.5
Au (mp-81) <1 0 0> <1 0 0> 0.001 86.9
Al (mp-134) <1 1 0> <1 1 0> 0.002 184.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.002 347.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 217.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.003 304.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.005 184.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.007 61.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.009 43.4
Ag (mp-124) <1 0 0> <1 0 0> 0.009 86.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.012 347.5
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.014 260.6
C (mp-48) <0 0 1> <1 1 1> 0.016 225.7
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.017 307.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.018 217.2
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.023 304.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.023 184.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.024 225.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.028 173.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.029 245.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.031 245.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.036 43.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.036 122.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.039 217.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.041 61.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.043 75.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.047 75.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.048 304.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.049 304.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.051 347.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.054 75.2
Te2W (mp-22693) <0 0 1> <1 1 0> 0.055 245.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.057 347.5
BN (mp-984) <0 0 1> <1 1 0> 0.060 245.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.071 347.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.080 347.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.087 173.7
TiO2 (mp-390) <0 0 1> <1 1 0> 0.091 307.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.091 184.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.093 43.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.101 75.2
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.103 184.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.105 61.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
111 130 130 0 0 0
130 111 130 0 0 0
130 130 111 0 0 0
0 0 0 57 0 0
0 0 0 0 57 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
-34 18.4 18.4 0 0 0
18.4 -34 18.4 0 0 0
18.4 18.4 -34 0 0 0
0 0 0 17.5 0 0
0 0 0 0 17.5 0
0 0 0 0 0 17.5
Shear Modulus GV
30 GPa
Bulk Modulus KV
124 GPa
Shear Modulus GR
-32 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
-1 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
-9.78
Poisson's Ratio
0.50

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Tl_d Pd Au
Final Energy/Atom
-4.1693 eV
Corrected Energy
-16.6774 eV
-16.6774 eV = -16.6774 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)