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Tl2AsAuSe4

Alexandria ALEX

Alex-ID: agm004769484 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Tl2AsAuSe4
Alex-ID
agm004769484
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
247.63
ų
Cell a
7.5866
Å
Cell b
7.8452
Å
Cell c
6.8658
Å
α angle
124.90
°
β angle
123.61
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2AsAuSe4
Tl
2.00 · 25.0%
As
1.00 · 12.5%
Au
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.1839
eV/atom
Corrected total energy
-28.0929
eV
Raw total energy
-28.0929
eV

Electronic Structure

Indirect band gap
0.8123
eV
Direct band gap
0.8228
eV
DOS at Fermi level
-0.0465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

TlAsSe2 Tl3AsSe3 Se AuSe

Computed at

2022-07-13 09:19:55.593948

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: agm004769484).

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 agm004769484
data_agm004769484
_cell_length_a     7.58655
_cell_length_b     7.84519
_cell_length_c     6.86577
_cell_angle_alpha  124.90387
_cell_angle_beta   123.61050
_cell_angle_gamma  89.90440
_cell_volume       247.63140
_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 0.46096 0.96101 0.92212 1.00000
  Tl2 Tl 0.20801 0.20823 0.41614 1.00000
  As1 As 0.73545 0.73537 0.47079 1.00000
  Au1 Au 0.08176 0.58159 0.16347 1.00000
  Se1 Se 0.74679 0.66856 0.76976 1.00000
  Se2 Se 0.77955 0.41889 0.13111 1.00000
  Se3 Se 0.35161 0.71227 0.13137 1.00000
  Se4 Se 0.02292 0.10114 0.76934 1.00000
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