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TlCdAuSe2

Alexandria ALEX

Alex-ID: agm004994635 · Space group: P2/c (#13)

Basic Information

Formula
TlCdAuSe2
Alex-ID
agm004994635
Elements
4
Sites
10
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
294.14
ų
Cell a
5.8089
Å
Cell b
6.9406
Å
Cell c
7.5320
Å
α angle
104.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCdAuSe2
Tl
2.00 · 20.0%
Cd
2.00 · 20.0%
Au
2.00 · 20.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.3742
eV/atom
Corrected total energy
-30.8391
eV
Raw total energy
-30.8391
eV

Electronic Structure

Indirect band gap
0.9910
eV
Direct band gap
1.5452
eV
DOS at Fermi level
-0.0097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1743_spg13

Decomposition

TlAuSe CdSe

Computed at

2022-07-05 02:49:18.307271

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: agm004994635).

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 agm004994635
data_agm004994635
_cell_length_a     5.80890
_cell_length_b     6.94056
_cell_length_c     7.53199
_cell_angle_alpha  104.38777
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.14328
_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 0.15171 0.50000 0.75000 1.00000
  Tl2 Tl 0.84829 0.50000 0.25000 1.00000
  Cd1 Cd 0.48765 0.00000 0.25000 1.00000
  Cd2 Cd 0.51235 0.00000 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.69056 0.75111 0.94968 1.00000
  Se2 Se 0.69056 0.24889 0.55032 1.00000
  Se3 Se 0.30944 0.75111 0.44968 1.00000
  Se4 Se 0.30944 0.24889 0.05032 1.00000
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