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TlInSe2

Elasticity Data ELA

MP-ID: mp-22232 · Space group: I4/mcm (#140)

Basic Information

Formula
TlInSe2
MP-ID
mp-22232
Elements
3
Sites
8
Density
6.8548
g/cm³
Volume
231.16
ų
Cell a
6.7353
Å
Cell b
6.7353
Å
Cell c
6.7353
Å
α Angle
105.34
°
β Angle
105.34
°
γ Angle
118.09
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
15.34 5.7761 4.9 (1,-1,0)
21.76 4.0844 32.6 (1,-1,-1)
21.76 4.0844 32.6 (1,-1,1)
25.72 3.4642 10.0 (1,1,-1)
27.60 3.2315 39.5 (1,0,1)
30.08 2.9709 15.7 (1,1,0)
30.96 2.8881 34.5 (2,-2,0)
30.96 2.8881 34.5 (0,0,2)
33.93 2.6419 33.3 (0,2,0)
33.93 2.6419 100.0 (2,0,0)
34.73 2.5832 19.3 (2,-2,1)
40.67 2.2183 27.3 (1,1,1)
40.67 2.2183 9.1 (1,1,-3)
44.36 2.0422 6.2 (2,-2,-2)
44.36 2.0422 6.2 (2,-2,2)
46.52 1.9521 9.2 (2,1,0)
47.75 1.9049 3.8 (2,-3,-1)
47.75 1.9049 6.3 (3,-2,1)
49.93 1.8266 8.5 (3,-3,-1)
49.93 1.8266 25.6 (1,-1,3)
51.98 1.7593 17.8 (1,-3,-1)
51.98 1.7593 17.8 (3,-1,1)
52.86 1.7321 13.1 (2,2,-2)
54.53 1.6829 12.5 (1,1,2)
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Energy Properties

Formation Energy/atom
-0.67292
eV/atom
Energy/atom
-26.76817
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.7682
eV/atom
Volume/atom
28.90
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.738
eV
Direct Gap
Yes
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
22.596
GPa
GVRH
11.724
GPa
Young's Modulus E
29.986
GPa
Poisson Ratio ν
0.279
Pugh Ratio K/G
1.927
Vickers Hardness Est.
0.918
GPa
Ductility
Brittle
Anisotropy
0.724
Lame λ
14.780
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 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
0.7240
Homogeneous Poisson ν
0.2790
Debye Temperature
161.6
K
Sound Velocity
1,456.9
m/s
Homogeneity
0.2790

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22232
Reference Citation

The crystal structure and related material properties of TlInSe2 were obtained from the Materials Project database (MP-ID: mp-22232, 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_TlInSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73533439
_cell_length_b   6.73533427
_cell_length_c   6.73533378
_cell_angle_alpha   105.33974467
_cell_angle_beta   105.33975641
_cell_angle_gamma   118.09374568
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInSe2
_chemical_formula_sum   'Tl2 In2 Se4'
_cell_volume   231.16000428
_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  0.25000000  0.25000000  0.00000000  1.0
  Tl  Tl1  1  0.75000000  0.75000000  0.00000000  1.0
  In  In2  1  0.25000000  0.75000000  0.50000000  1.0
  In  In3  1  0.75000000  0.25000000  0.50000000  1.0
  Se  Se4  1  0.82931736  0.67068264  0.50000000  1.0
  Se  Se5  1  0.32931736  0.82931736  0.15863573  1.0
  Se  Se6  1  0.17068264  0.32931736  0.50000000  1.0
  Se  Se7  1  0.67068264  0.17068264  0.84136427  1.0
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