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ScTlS2

Elasticity Data ELA

MP-ID: mp-13312 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ScTlS2
MP-ID
mp-13312
Elements
3
Sites
8
Density
5.5907
g/cm³
Volume
186.21
ų
Cell a
3.7925
Å
Cell b
3.7925
Å
Cell c
14.9494
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.84 7.4747 74.7 (0,0,0,2)
23.81 3.7374 39.8 (0,0,0,4)
27.15 3.2844 5.9 (0,1,-1,0)
27.15 3.2844 11.9 (1,0,-1,0)
27.81 3.2079 83.1 (1,0,-1,1)
29.71 3.0069 42.7 (1,-1,0,2)
29.71 3.0069 21.3 (1,0,-1,2)
32.65 2.7423 100.0 (1,-1,0,3)
32.65 2.7423 50.0 (1,0,-1,3)
36.05 2.4916 16.8 (0,0,0,6)
36.42 2.4671 2.1 (1,0,-1,4)
40.81 2.2110 41.9 (1,0,-1,5)
45.71 1.9850 33.3 (1,0,-1,6)
47.98 1.8963 15.3 (1,-2,1,0)
47.98 1.8963 30.5 (2,-1,-1,0)
48.73 1.8687 9.5 (0,0,0,8)
49.60 1.8380 5.4 (1,-2,1,2)
49.60 1.8380 10.9 (2,-1,-1,2)
51.01 1.7904 13.5 (1,0,-1,7)
54.24 1.6910 18.0 (1,1,-2,4)
54.24 1.6910 9.0 (2,-1,-1,4)
56.00 1.6422 1.6 (2,0,-2,0)
56.36 1.6324 4.3 (0,2,-2,1)
56.36 1.6324 4.3 (2,-2,0,1)
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Energy Properties

Formation Energy/atom
-1.61643
eV/atom
Energy/atom
-5.86111
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.7357
eV/atom
Volume/atom
23.28
ų
c/a Ratio
3.9418

Electronic Properties

Metallic
Non-metal
Band Gap
0.933
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
50.088
GPa
GVRH
28.849
GPa
Young's Modulus E
72.607
GPa
Poisson Ratio ν
0.258
Pugh Ratio K/G
1.736
Vickers Hardness Est.
4.497
GPa
Ductility
Ductile
Anisotropy
0.084
Lame λ
30.855
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
0.0840
Homogeneous Poisson ν
0.2580
Debye Temperature
263.2
K
Sound Velocity
2,524.4
m/s
Homogeneity
0.2580

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-13312
Reference Citation

The crystal structure and related material properties of ScTlS2 were obtained from the Materials Project database (MP-ID: mp-13312, 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_ScTlS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79249698
_cell_length_b   3.79249780
_cell_length_c   14.94939822
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000203
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTlS2
_chemical_formula_sum   'Sc2 Tl2 S4'
_cell_volume   186.21082111
_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
  Sc  Sc0  1  0.00000000  -0.00000000  0.50000000  1.0
  Sc  Sc1  1  0.00000000  -0.00000000  0.00000000  1.0
  Tl  Tl2  1  0.66666700  0.33333300  0.75000000  1.0
  Tl  Tl3  1  0.33333300  0.66666700  0.25000000  1.0
  S  S4  1  0.33333300  0.66666700  0.90533108  1.0
  S  S5  1  0.66666700  0.33333300  0.40533108  1.0
  S  S6  1  0.33333300  0.66666700  0.59466892  1.0
  S  S7  1  0.66666700  0.33333300  0.09466892  1.0
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