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Tl3(CuSe)4

Alexandria ALEX

Alex-ID: agm005706432 · Space group: Immm (#71)

Basic Information

Formula
Tl3(CuSe)4
Alex-ID
agm005706432
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
256.02
ų
Cell a
4.1200
Å
Cell b
4.5961
Å
Cell c
13.8679
Å
α angle
99.54
°
β angle
98.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(CuSe)4
Tl
3.00 · 27.3%
Cu
4.00 · 36.4%
Se
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.1660
eV/atom
Corrected total energy
-39.5269
eV
Raw total energy
-39.5269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_96_spg71

Decomposition

Tl(CuSe)2 Cu Tl2Se

Computed at

2023-06-29 19:58:50.690557

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: agm005706432).

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 agm005706432
data_agm005706432
_cell_length_a     4.11998
_cell_length_b     4.59615
_cell_length_c     13.86789
_cell_angle_alpha  99.53860
_cell_angle_beta   98.54257
_cell_angle_gamma  90.00000
_cell_volume       256.01743
_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
  Tl1 Tl 0.35054 0.85054 0.70108 1.00000
  Tl2 Tl 0.64946 0.14946 0.29892 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.24803 0.24803 0.49606 1.00000
  Cu2 Cu 0.11092 0.61092 0.22183 1.00000
  Cu3 Cu 0.88908 0.38908 0.77817 1.00000
  Cu4 Cu 0.75197 0.75197 0.50394 1.00000
  Se1 Se 0.79777 0.29777 0.59553 1.00000
  Se2 Se 0.43330 0.43330 0.86660 1.00000
  Se3 Se 0.56670 0.56670 0.13340 1.00000
  Se4 Se 0.20223 0.70223 0.40447 1.00000
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