material

Tl3SbSe3

ID:

mp-4876

DOI:

10.17188/1208458


Tags: Trithallium antimony triselenide

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
NM
Formation Energy / Atom
-0.363 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
7.06 g/cm3

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

Decomposes To
Stable
Band Gap
1.058 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 60962 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
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%)

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]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 188.4
C (mp-48) <0 0 1> <1 1 1> 0.000 163.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.005 163.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.009 163.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.011 282.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.013 133.2
Ag (mp-124) <1 1 0> <1 1 0> 0.018 266.5
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.033 282.7
GaN (mp-804) <1 1 0> <1 1 0> 0.033 266.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.034 188.4
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.034 266.5
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.038 282.7
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.039 266.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.039 188.4
Au (mp-81) <1 1 0> <1 1 0> 0.040 266.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.046 266.5
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.049 266.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.056 94.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.058 282.7
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.064 266.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.078 282.7
TiO2 (mp-390) <1 1 0> <1 1 0> 0.078 266.5
CdS (mp-672) <1 0 0> <1 0 0> 0.091 282.7
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.094 282.7
TiO2 (mp-390) <1 0 0> <1 0 0> 0.101 188.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.103 188.4
GaAs (mp-2534) <1 1 1> <1 0 0> 0.107 282.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.111 282.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.121 188.4
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.127 266.5
Ge (mp-32) <1 1 1> <1 0 0> 0.133 282.7
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.139 266.5
Al (mp-134) <1 1 1> <1 0 0> 0.140 282.7
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.142 282.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.146 188.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
27 8 8 0 0 0
8 27 8 0 0 0
8 8 27 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
42.5 -9.7 -9.7 0 0 0
-9.7 42.5 -9.7 0 0 0
-9.7 -9.7 42.5 0 0 0
0 0 0 211.9 0 0
0 0 0 0 211.9 0
0 0 0 0 0 211.9
Shear Modulus GV
7 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
0.63
Poisson's Ratio
0.31

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00482 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00482 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00482
Piezoelectric Modulus ‖eijmax
0.00482 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
10.59 0.00 0.00
0.00 10.59 0.00
0.00 0.00 10.59
Dielectric Tensor εij (total)
26.16 0.00 0.00
0.00 26.16 0.00
0.00 0.00 26.16
Polycrystalline dielectric constant εpoly
(electronic contribution)
10.59
Polycrystalline dielectric constant εpoly
(total)
26.16
Refractive Index n
3.25
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3SbTe3 (mp-9191) 0.7172 0.020 3
Sb2MoSe (mp-29912) 0.7287 0.000 3
Li3BiS3 (mp-774336) 0.7187 0.105 3
KEuAsS3 (mp-646548) 0.7341 0.000 4
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 Sb Se
Final Energy/Atom
-3.4626 eV
Corrected Energy
-96.9542 eV
-96.9542 eV = -96.9542 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 60962
  • 62125
Submitted by
User remarks:
  • Trithallium antimony triselenide

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)