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TlSbS2

Elasticity Data ELA

MP-ID: mp-676540 · Space group: P-1 (#2)

Basic Information

Formula
TlSbS2
MP-ID
mp-676540
Elements
3
Sites
8
Density
5.3022
g/cm³
Volume
244.45
ų
Cell a
6.3509
Å
Cell b
6.4771
Å
Cell c
7.0299
Å
α Angle
114.00
°
β Angle
110.75
°
γ Angle
88.81
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.13 5.8551 1.2 (0,1,0)
16.08 5.5111 13.4 (0,1,-1)
16.72 5.3014 20.0 (1,0,-1)
19.57 4.5366 1.4 (1,1,-1)
19.80 4.4840 17.0 (1,-1,0)
22.94 3.8775 88.6 (1,1,0)
24.40 3.6473 66.9 (1,-1,1)
25.02 3.5592 7.4 (1,0,1)
25.33 3.5155 60.5 (1,-1,-1)
25.51 3.4916 9.4 (0,1,1)
26.33 3.3850 56.8 (1,1,-2)
27.24 3.2741 2.5 (0,1,-2)
27.62 3.2294 100.0 (0,2,-1)
28.33 3.1502 98.9 (2,0,-1)
30.07 2.9720 94.3 (0,0,2)
30.54 2.9275 2.8 (0,2,0)
31.26 2.8611 3.2 (2,1,-1)
32.05 2.7928 8.7 (2,-1,0)
32.13 2.7858 6.8 (1,-2,0)
32.24 2.7763 2.1 (1,-2,1)
32.49 2.7556 2.5 (0,2,-2)
32.79 2.7311 5.4 (1,2,-2)
35.60 2.5221 5.4 (1,-1,2)
36.13 2.4863 2.1 (2,1,0)
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Energy Properties

Formation Energy/atom
-0.57255
eV/atom
Energy/atom
-4.26637
eV/atom
Energy above Hull
0.0095
eV/atom
Uncorrected Energy
-4.0149
eV/atom
Volume/atom
30.56
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.267
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
14.241
GPa
GVRH
6.331
GPa
Young's Modulus E
16.542
GPa
Poisson Ratio ν
0.306
Pugh Ratio K/G
2.249
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
5.651
Lame λ
10.020
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
5.6510
Homogeneous Poisson ν
0.3060
Debye Temperature
116.3
K
Sound Velocity
1,221.5
m/s
Homogeneity
0.3060

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-676540
Reference Citation

The crystal structure and related material properties of TlSbS2 were obtained from the Materials Project database (MP-ID: mp-676540, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_TlSbS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35092900
_cell_length_b   6.47709212
_cell_length_c   7.02992478
_cell_angle_alpha   114.00245541
_cell_angle_beta   110.75006671
_cell_angle_gamma   88.80568016
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSbS2
_chemical_formula_sum   'Tl2 Sb2 S4'
_cell_volume   244.45257308
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Tl  Tl0  1  0.12935600  0.38598100  0.74367500  1.0
  Tl  Tl1  1  0.87064400  0.61401900  0.25632500  1.0
  Sb  Sb2  1  0.59069800  0.91422600  0.75109800  1.0
  Sb  Sb3  1  0.40930200  0.08577400  0.24890200  1.0
  S  S4  1  0.21769700  0.90808100  0.79031400  1.0
  S  S5  1  0.78230300  0.09191900  0.20968600  1.0
  S  S6  1  0.62885800  0.27887500  0.73003000  1.0
  S  S7  1  0.37114200  0.72112500  0.26997000  1.0
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