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Tl4CuAg3Se8

Alexandria ALEX

Alex-ID: agm011677239 · Space group: P-4 (#81)

Basic Information

Formula
Tl4CuAg3Se8
Alex-ID
agm011677239
Elements
4
Sites
16
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
471.00
ų
Cell a
6.1506
Å
Cell b
6.1506
Å
Cell c
12.4504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4CuAg3Se8
Tl
4.00 · 25.0%
Cu
1.00 · 6.3%
Ag
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.1990
eV/atom
Corrected total energy
-53.2883
eV
Raw total energy
-53.2883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_92_spg81

Decomposition

TlCuSe2 TlAgSe2

Computed at

2025-01-17 22:08:16

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: agm011677239).

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 agm011677239
data_agm011677239
_cell_length_a     6.15059
_cell_length_b     6.15059
_cell_length_c     12.45044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       470.99649
_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 0.50000 0.00000 0.75411 1.00000
  Tl2 Tl 0.00000 0.50000 0.24589 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.75896 1.00000
  Ag2 Ag 0.50000 0.00000 0.24104 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.73248 0.27597 0.88509 1.00000
  Se2 Se 0.25076 0.76421 0.37193 1.00000
  Se3 Se 0.26752 0.72403 0.88509 1.00000
  Se4 Se 0.74924 0.23579 0.37193 1.00000
  Se5 Se 0.23579 0.25076 0.62807 1.00000
  Se6 Se 0.72403 0.73248 0.11491 1.00000
  Se7 Se 0.76421 0.74924 0.62807 1.00000
  Se8 Se 0.27597 0.26752 0.11491 1.00000
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