material

TlInS2

ID:

mp-22566

DOI:

10.17188/1198792


Tags: Thallium indium sulfide - HP II Indium thallium sulfide (1/1/2) - HP, HT

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
-0.854 eV

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

Energy Above Hull / Atom
0.013 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
6.39 g/cm3

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

Decomposes To
TlInS2
Band Gap
0.688 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.001 264.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.001 172.1
Ge (mp-32) <1 1 1> <0 0 1> 0.004 172.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.006 211.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.008 172.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.010 52.9
Au (mp-81) <1 0 0> <0 0 1> 0.020 278.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.022 211.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.024 251.5
Ag (mp-124) <1 0 0> <0 0 1> 0.024 278.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.027 158.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.030 52.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.032 158.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.035 211.8
SiC (mp-7631) <1 0 0> <0 0 1> 0.036 330.9
LaF3 (mp-905) <1 0 1> <0 0 1> 0.036 211.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.046 278.0
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.053 238.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.054 211.8
Si (mp-149) <1 1 0> <0 0 1> 0.074 211.8
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.075 211.8
Si (mp-149) <1 0 0> <0 0 1> 0.078 211.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.079 357.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.079 92.7
GaN (mp-804) <1 0 1> <1 0 0> 0.080 264.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.083 211.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.084 158.8
AlN (mp-661) <0 0 1> <0 0 1> 0.089 158.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.091 92.7
CdS (mp-672) <1 1 0> <0 0 1> 0.100 344.1
Au (mp-81) <1 1 0> <0 0 1> 0.107 198.5
C (mp-48) <1 1 0> <1 0 1> 0.111 267.9
Mg (mp-153) <1 0 1> <1 0 0> 0.112 264.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.117 92.7
CsI (mp-614603) <1 1 0> <0 0 1> 0.118 264.7
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.119 330.9
BN (mp-984) <1 0 0> <1 0 0> 0.122 176.6
InP (mp-20351) <1 1 0> <0 0 1> 0.132 198.5
Ni (mp-23) <1 1 1> <0 0 1> 0.132 251.5
C (mp-66) <1 1 0> <0 0 1> 0.138 357.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.146 211.8
BN (mp-984) <1 1 1> <0 0 1> 0.151 172.1
Ag (mp-124) <1 1 0> <0 0 1> 0.157 198.5
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.159 330.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.167 317.7
C (mp-48) <1 0 1> <0 0 1> 0.172 304.4
C (mp-48) <1 0 0> <1 0 0> 0.177 176.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.179 172.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.180 251.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.180 92.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
82 36 29 4 0 0
36 82 29 -4 0 0
29 29 72 0 0 0
4 -4 0 22 0 0
0 0 0 0 22 4
0 0 0 0 4 23
Compliance Tensor Sij (10-12Pa-1)
16.6 -6.1 -4.2 -4.6 0 0
-6.1 16.6 -4.2 4.6 0 0
-4.2 -4.2 17.1 0 0 0
-4.6 4.6 0 48.2 0 0
0 0 0 0 48.2 -9.3
0 0 0 0 -9.3 45.4
Shear Modulus GV
23 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: S In_d Tl_d
Final Energy/Atom
-3.8583 eV
Corrected Energy
-16.7600 eV
-16.7600 eV = -15.4331 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25354
  • 108557

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)