material

TlAsPd5

ID:

mp-11873

DOI:

10.17188/1188444


Tags: Palladium thallium arsenide (5/1/1)

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
-0.358 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
11.29 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
LiF (mp-1138) <1 0 0> <0 0 1> 0.001 16.7
MoSe2 (mp-1634) <1 1 0> <1 1 1> 0.003 89.2
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.004 66.6
Si (mp-149) <1 0 0> <0 0 1> 0.004 149.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.006 149.9
Ge (mp-32) <1 0 0> <0 0 1> 0.007 33.3
LiF (mp-1138) <1 1 1> <1 1 0> 0.009 289.5
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.018 233.1
BN (mp-984) <1 1 0> <1 1 1> 0.027 133.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.029 183.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.030 183.2
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.031 216.5
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.038 233.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.043 33.3
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.044 233.1
GaAs (mp-2534) <1 1 0> <0 0 1> 0.045 233.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.046 87.7
Fe2O3 (mp-24972) <1 0 1> <1 1 1> 0.053 222.9
SiC (mp-11714) <1 0 0> <0 0 1> 0.062 249.8
C (mp-48) <1 1 0> <1 0 0> 0.070 234.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.071 204.7
WS2 (mp-224) <1 1 0> <1 0 0> 0.073 234.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.081 33.3
Ge (mp-32) <1 1 0> <0 0 1> 0.082 233.1
GaN (mp-804) <0 0 1> <1 1 0> 0.090 330.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.091 58.5
SiC (mp-11714) <0 0 1> <1 0 0> 0.098 58.5
Al (mp-134) <1 1 0> <0 0 1> 0.104 116.6
C (mp-66) <1 1 0> <1 0 0> 0.108 146.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.108 149.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.111 263.2
Te2W (mp-22693) <0 1 0> <1 1 1> 0.113 267.5
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.113 204.7
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.116 316.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.125 116.6
Cu (mp-30) <1 1 0> <1 0 0> 0.125 146.2
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.127 165.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.129 133.2
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.130 233.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.149 349.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.149 133.2
ZnO (mp-2133) <1 1 1> <1 1 1> 0.152 222.9
WS2 (mp-224) <1 1 1> <1 0 0> 0.159 234.0
C (mp-66) <1 1 1> <0 0 1> 0.171 349.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.185 116.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.187 149.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.187 124.1
LaF3 (mp-905) <1 0 1> <0 0 1> 0.190 283.1
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.191 222.9
AlN (mp-661) <0 0 1> <1 0 0> 0.203 58.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 126 102 0 0 0
126 183 102 0 0 0
102 102 201 0 0 0
0 0 0 54 0 0
0 0 0 0 54 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
11.1 -6.3 -2.5 0 0 0
-6.3 11.1 -2.5 0 0 0
-2.5 -2.5 7.5 0 0 0
0 0 0 18.7 0 0
0 0 0 0 18.7 0
0 0 0 0 0 14.4
Shear Modulus GV
51 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
136 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: As Pd Tl_d
Final Energy/Atom
-5.0565 eV
Corrected Energy
-35.3952 eV
-35.3952 eV = -35.3952 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23540

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)