material

TlPd2Au

ID:

mp-865232

DOI:

10.17188/1310534


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
-0.168 eV

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

Energy Above Hull / Atom
0.001 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
V3Os (mp-866121) 0.0000 0.000 2
Li3Pu (mp-977299) 0.0000 0.428 2
V3Ru (mp-865382) 0.0000 0.000 2
PrCd3 (mp-862755) 0.0000 0.000 2
Tl3Si (mp-972082) 0.0000 0.351 2
PmCeZn2 (mp-983559) 0.0000 0.000 3
ErCdRh2 (mp-863739) 0.0000 0.000 3
Tm2RuPd (mp-865384) 0.0000 0.000 3
LiZn2Ni (mp-867252) 0.0000 0.000 3
Tm2ZnRh (mp-972022) 0.0000 0.023 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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)