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AlTl2CuSe4

Alexandria ALEX

Alex-ID: agm004786367 · Space group: I-4 (#82)

Basic Information

Formula
AlTl2CuSe4
Alex-ID
agm004786367
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
213.42
ų
Cell a
7.1883
Å
Cell b
7.1923
Å
Cell c
6.5490
Å
α angle
123.28
°
β angle
123.26
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTl2CuSe4
Al
1.00 · 12.5%
Tl
2.00 · 25.0%
Cu
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0910
eV/atom
Formation energy
-0.3994
eV/atom
Corrected total energy
-29.7953
eV
Raw total energy
-29.7953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1261
eV
DOS at Fermi level
2.4671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

TlCuSe2 AlTlSe2

Computed at

2022-07-12 09:02:53.119024

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: agm004786367).

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 agm004786367
data_agm004786367
_cell_length_a     7.18830
_cell_length_b     7.19234
_cell_length_c     6.54896
_cell_angle_alpha  123.27941
_cell_angle_beta   123.26426
_cell_angle_gamma  90.06840
_cell_volume       213.42475
_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
  Al1 Al 0.73594 0.73598 0.47184 1.00000
  Tl1 Tl 0.48449 0.98435 0.96899 1.00000
  Tl2 Tl 0.23616 0.23599 0.47204 1.00000
  Cu1 Cu 0.98552 0.48569 0.97145 1.00000
  Se1 Se 0.71579 0.65461 0.77316 1.00000
  Se2 Se 0.81792 0.41480 0.17169 1.00000
  Se3 Se 0.35359 0.75675 0.17143 1.00000
  Se4 Se 0.05763 0.11886 0.77350 1.00000
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