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TlTe(AuSe2)2

Alexandria ALEX

Alex-ID: agm004774119 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
TlTe(AuSe2)2
Alex-ID
agm004774119
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
245.30
ų
Cell a
6.7060
Å
Cell b
6.9298
Å
Cell c
6.9298
Å
α angle
81.12
°
β angle
61.06
°
γ angle
61.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTe(AuSe2)2
Tl
1.00 · 12.5%
Te
1.00 · 12.5%
Au
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1394
eV/atom
Formation energy
0.0016
eV/atom
Corrected total energy
-26.0125
eV
Raw total energy
-26.0125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_532_spg1

Decomposition

Te2Au TeSe2 Tl2TeSe3 AuSe

Computed at

2022-07-20 18:45:54.939221

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: agm004774119).

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 agm004774119
data_agm004774119
_cell_length_a     6.70596
_cell_length_b     6.92979
_cell_length_c     6.92979
_cell_angle_alpha  81.12347
_cell_angle_beta   61.06283
_cell_angle_gamma  61.06283
_cell_volume       245.29974
_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
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.67414 0.32586 1.00000
  Au2 Au 0.50000 0.32586 0.67414 1.00000
  Se1 Se 0.58699 0.52176 0.86886 1.00000
  Se2 Se 0.41301 0.13114 0.47824 1.00000
  Se3 Se 0.97761 0.47824 0.13114 1.00000
  Se4 Se 0.02239 0.86886 0.52176 1.00000
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