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Tl(Cu2Se)2

Alexandria ALEX

Alex-ID: agm003463802 · Space group: R-3m (#166)

Basic Information

Formula
Tl(Cu2Se)2
Alex-ID
agm003463802
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
131.59
ų
Cell a
4.1003
Å
Cell b
4.1003
Å
Cell c
9.3430
Å
α angle
77.32
°
β angle
77.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(Cu2Se)2
Tl
1.00 · 14.3%
Cu
4.00 · 57.1%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
-0.0369
eV/atom
Corrected total energy
-26.2457
eV
Raw total energy
-26.2457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

Tl(CuSe)2 Cu

Computed at

2022-02-17 02:53:44.284506

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: agm003463802).

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 agm003463802
data_agm003463802
_cell_length_a     4.10027
_cell_length_b     4.10027
_cell_length_c     9.34303
_cell_angle_alpha  77.32450
_cell_angle_beta   77.32450
_cell_angle_gamma  60.00000
_cell_volume       131.59348
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.45198 0.45198 0.64406 1.00000
  Cu2 Cu 0.16092 0.16092 0.51725 1.00000
  Cu3 Cu 0.54802 0.54802 0.35594 1.00000
  Cu4 Cu 0.83908 0.83908 0.48275 1.00000
  Se1 Se 0.25093 0.25093 0.24720 1.00000
  Se2 Se 0.74907 0.74907 0.75280 1.00000
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