material

Tl2Au4S3

ID:

mp-29898

DOI:

10.17188/1204327


Tags: Dithallium tetragold sulfide

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
-0.464 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
9.18 g/cm3

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

Decomposes To
Stable
Band Gap
1.131 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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]
GaTe (mp-542812) <0 0 1> <1 1 0> 0.001 227.1
TePb (mp-19717) <1 0 0> <0 1 1> 0.002 214.7
SiC (mp-8062) <1 0 0> <0 1 1> 0.004 286.3
BaF2 (mp-1029) <1 1 1> <1 0 1> 0.006 205.7
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.007 205.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.007 102.8
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.009 214.7
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.012 299.9
Cu (mp-30) <1 1 1> <1 0 1> 0.015 205.7
LiNbO3 (mp-3731) <1 1 1> <0 0 1> 0.017 262.4
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.020 102.8
LiAlO2 (mp-3427) <1 1 1> <0 1 1> 0.020 214.7
C (mp-66) <1 0 0> <0 1 1> 0.021 214.7
LaF3 (mp-905) <1 0 0> <0 1 1> 0.022 214.7
Si (mp-149) <1 1 1> <1 0 1> 0.022 102.8
LaF3 (mp-905) <0 0 1> <0 1 0> 0.022 182.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.022 299.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 1> 0.023 214.7
Al (mp-134) <1 0 0> <0 1 1> 0.023 214.7
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.024 227.1
GaN (mp-804) <0 0 1> <0 1 0> 0.028 243.9
InAs (mp-20305) <1 0 0> <0 1 0> 0.031 304.8
C (mp-48) <0 0 1> <0 0 1> 0.031 187.4
LaF3 (mp-905) <1 1 0> <0 1 0> 0.031 182.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.032 299.9
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.032 304.8
GaN (mp-804) <1 0 1> <0 1 1> 0.036 286.3
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.041 214.7
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.041 286.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.049 224.9
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.051 287.3
CdS (mp-672) <1 0 1> <0 0 1> 0.054 224.9
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.056 214.7
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.058 304.8
Ag (mp-124) <1 1 0> <0 0 1> 0.059 337.4
CdSe (mp-2691) <1 0 0> <0 1 0> 0.059 304.8
Ni (mp-23) <1 1 0> <0 1 0> 0.061 121.9
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.061 214.7
GaSb (mp-1156) <1 0 0> <0 1 0> 0.068 304.8
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.069 304.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.071 149.9
GaP (mp-2490) <1 1 0> <0 0 1> 0.072 299.9
PbSe (mp-2201) <1 1 1> <1 0 1> 0.072 205.7
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.074 182.9
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.075 113.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.080 262.4
AlN (mp-661) <0 0 1> <0 1 0> 0.080 243.9
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.080 182.9
PbSe (mp-2201) <1 0 0> <0 1 0> 0.081 304.8
CdTe (mp-406) <1 0 0> <0 1 1> 0.083 214.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
45 11 15 0 0 0
11 24 11 0 0 0
15 11 27 0 0 0
0 0 0 9 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
28.5 -7.3 -12.7 0 0 0
-7.3 52.6 -16.7 0 0 0
-12.7 -16.7 50.3 0 0 0
0 0 0 111.1 0 0
0 0 0 0 191.9 0
0 0 0 0 0 188.3
Shear Modulus GV
8 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: S Au Tl_d
Final Energy/Atom
-3.5995 eV
Corrected Energy
-68.7720 eV
-68.7720 eV = -64.7912 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.71 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.71 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.43 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.43 eV
derivative discontinuity
functional
GLLB-SC
0.72 eV

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ICSD IDs
  • 51235

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)