material

Tl2Pt

ID:

mp-571160

DOI:

10.17188/1276112


Tags: Platinum thallium (1/2)

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
-0.067 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
14.24 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
I4/mcm [140]
Hall
-I 4 2c
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]
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.000 198.4
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.004 150.5
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.007 127.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.007 248.0
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.013 198.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.013 248.0
AlN (mp-661) <1 0 1> <1 0 0> 0.013 160.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.023 120.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.024 248.0
Ni (mp-23) <1 0 0> <0 0 1> 0.029 49.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.032 120.0
Al (mp-134) <1 1 1> <1 1 0> 0.038 56.6
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.043 339.4
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.044 56.6
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.045 339.4
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.048 320.0
ZnO (mp-2133) <0 0 1> <1 1 0> 0.050 56.6
GaSe (mp-1943) <0 0 1> <1 1 0> 0.057 113.1
CdS (mp-672) <0 0 1> <1 0 0> 0.062 320.0
Ni (mp-23) <1 1 1> <1 1 0> 0.063 169.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.074 280.0
WS2 (mp-224) <1 0 1> <1 0 0> 0.075 320.0
BN (mp-984) <0 0 1> <1 0 0> 0.079 200.0
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.079 300.9
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.082 191.1
BN (mp-984) <1 1 1> <1 0 0> 0.084 240.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.088 160.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.090 226.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.096 248.0
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.097 225.7
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.100 127.4
Mg (mp-153) <0 0 1> <1 1 0> 0.101 113.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.107 80.0
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.114 300.9
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.119 280.0
GaP (mp-2490) <1 1 0> <1 1 1> 0.120 300.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.123 280.0
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.124 280.0
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.126 191.1
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.126 280.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.136 113.1
GaN (mp-804) <1 0 0> <1 0 1> 0.140 318.6
MgO (mp-1265) <1 0 0> <1 1 0> 0.148 339.4
Mg (mp-153) <1 0 0> <1 0 1> 0.160 318.6
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.161 191.1
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.165 113.1
WS2 (mp-224) <0 0 1> <1 1 0> 0.166 113.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.167 226.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.175 198.4
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.177 160.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
139 42 42 0 0 0
42 91 53 0 0 0
42 53 91 0 0 0
0 0 0 22 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
8.7 -2.5 -2.5 0 0 0
-2.5 17.3 -8.9 0 0 0
-2.5 -8.9 17.3 0 0 0
0 0 0 45.7 0 0
0 0 0 0 73.2 0
0 0 0 0 0 73.2
Shear Modulus GV
22 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.96
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Tl_d Pt
Final Energy/Atom
-3.6633 eV
Corrected Energy
-21.9800 eV
-21.9800 eV = -21.9800 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102797

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)