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Cs3(TlSe)4

Alexandria ALEX

Alex-ID: agm005695329 · Space group: Immm (#71)

Basic Information

Formula
Cs3(TlSe)4
Alex-ID
agm005695329
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
407.05
ų
Cell a
4.7837
Å
Cell b
10.1935
Å
Cell c
10.0687
Å
α angle
120.41
°
β angle
103.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(TlSe)4
Cs
3.00 · 27.3%
Tl
4.00 · 36.4%
Se
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.6763
eV/atom
Corrected total energy
-33.4365
eV
Raw total energy
-33.4365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_120_spg71

Decomposition

Cs3TlSe3 CsTl3Se2 CsTlSe

Computed at

2023-06-29 22:30:11.464183

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005695329).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005695329
data_agm005695329
_cell_length_a     4.78371
_cell_length_b     10.19350
_cell_length_c     10.06866
_cell_angle_alpha  120.41087
_cell_angle_beta   103.74224
_cell_angle_gamma  90.00000
_cell_volume       407.04591
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.11104 0.11104 0.22209 1.00000
  Cs2 Cs 0.88896 0.88896 0.77791 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.32998 0.13925 0.65995 1.00000
  Tl2 Tl 0.67002 0.47930 0.34005 1.00000
  Tl3 Tl 0.67002 0.86075 0.34005 1.00000
  Tl4 Tl 0.32998 0.52070 0.65995 1.00000
  Se1 Se 0.21530 0.71530 0.43060 1.00000
  Se2 Se 0.78470 0.28470 0.56940 1.00000
  Se3 Se 0.50000 0.76919 1.00000 1.00000
  Se4 Se 0.50000 0.23081 0.00000 1.00000
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