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TlCu3S2

Elasticity Data ELA

MP-ID: mp-13829 · Space group: C2/m (#12)

Basic Information

Formula
TlCu3S2
MP-ID
mp-13829
Elements
3
Sites
12
Density
7.0847
g/cm³
Volume
215.23
ų
Cell a
3.8111
Å
Cell b
7.4610
Å
Cell c
8.3955
Å
α Angle
110.43
°
β Angle
90.00
°
γ Angle
104.80
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
20.27 4.3802 12.3 (0,1,1)
21.76 4.0847 3.4 (0,1,-2)
22.72 3.9146 28.4 (0,0,2)
24.27 3.6668 13.6 (1,-1,0)
24.75 3.5970 22.5 (0,2,-1)
25.80 3.4537 34.9 (1,-1,1)
26.50 3.3635 29.2 (0,2,0)
27.86 3.2018 11.4 (1,-1,-1)
28.05 3.1813 24.0 (0,2,-2)
30.22 2.9576 14.8 (1,-2,1)
30.28 2.9518 17.8 (0,1,2)
30.79 2.9041 18.9 (1,-2,0)
31.75 2.8181 64.0 (1,0,-2)
31.99 2.7973 19.2 (0,1,-3)
32.55 2.7511 8.7 (0,2,1)
33.86 2.6472 20.2 (1,-2,2)
34.36 2.6098 17.2 (0,0,3)
35.10 2.5569 25.9 (0,2,-3)
35.39 2.5363 100.0 (1,-2,-1)
37.52 2.3968 6.9 (0,3,-1)
38.39 2.3448 3.1 (0,3,-2)
39.16 2.3002 1.2 (1,-3,1)
40.22 2.2423 2.3 (0,3,0)
40.40 2.2325 15.8 (1,0,-3)
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Energy Properties

Formation Energy/atom
-0.37718
eV/atom
Energy/atom
-4.20116
eV/atom
Energy above Hull
0.0008
eV/atom
Uncorrected Energy
-17.2475
eV/atom
Volume/atom
17.94
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.385
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
41.713
GPa
GVRH
15.730
GPa
Young's Modulus E
41.921
GPa
Poisson Ratio ν
0.333
Pugh Ratio K/G
2.652
Vickers Hardness Est.
0.203
GPa
Ductility
Brittle
Anisotropy
1.167
Lame λ
31.226
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.1670
Homogeneous Poisson ν
0.3330
Debye Temperature
190.0
K
Sound Velocity
1,671.4
m/s
Homogeneity
0.3330

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-13829
Reference Citation

The crystal structure and related material properties of TlCu3S2 were obtained from the Materials Project database (MP-ID: mp-13829, 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_TlCu3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81106161
_cell_length_b   7.46095622
_cell_length_c   8.39545820
_cell_angle_alpha   110.42931573
_cell_angle_beta   90.00000000
_cell_angle_gamma   104.79731294
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu3S2
_chemical_formula_sum   'Tl2 Cu6 S4'
_cell_volume   215.23476001
_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  0.85961774  0.71923449  0.94919504  1.0
  Tl  Tl1  1  0.14038226  0.28076551  0.05080496  1.0
  Cu  Cu2  1  0.41098302  0.82196604  0.36268774  1.0
  Cu  Cu3  1  0.31307503  0.62614806  0.57914990  1.0
  Cu  Cu4  1  0.05854718  0.11709235  0.40349226  1.0
  Cu  Cu5  1  0.94145282  0.88290765  0.59650774  1.0
  Cu  Cu6  1  0.68692497  0.37385194  0.42085010  1.0
  Cu  Cu7  1  0.58901698  0.17803396  0.63731226  1.0
  S  S8  1  0.47623685  0.95247470  0.76791361  1.0
  S  S9  1  0.52376315  0.04752530  0.23208639  1.0
  S  S10  1  0.81373644  0.62746989  0.33145406  1.0
  S  S11  1  0.18626356  0.37253011  0.66854594  1.0
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