Navigation

HEAS Data Platform · Materials Science Database

Tl2BiAuSe4

Alexandria ALEX

Alex-ID: agm004761985 · Space group: I-42m (#121)

Basic Information

Formula
Tl2BiAuSe4
Alex-ID
agm004761985
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
223.87
ų
Cell a
6.8675
Å
Cell b
6.6625
Å
Cell c
6.6625
Å
α angle
74.60
°
β angle
58.98
°
γ angle
58.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2BiAuSe4
Tl
2.00 · 25.0%
Bi
1.00 · 12.5%
Au
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
-0.1040
eV/atom
Corrected total energy
-26.6849
eV
Raw total energy
-26.6849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0461
eV
DOS at Fermi level
6.2827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_11_spg121

Decomposition

TlBiSe2 TlAuSe Se

Computed at

2022-07-20 11:40:28.292332

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: agm004761985).

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 agm004761985
data_agm004761985
_cell_length_a     6.86753
_cell_length_b     6.66250
_cell_length_c     6.66250
_cell_angle_alpha  74.59597
_cell_angle_beta   58.97666
_cell_angle_gamma  58.97666
_cell_volume       223.86874
_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 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.07567 0.36994 0.00000 1.00000
  Se2 Se 0.92433 1.00000 0.63006 1.00000
  Se3 Se 0.55439 0.00000 0.36994 1.00000
  Se4 Se 0.44561 0.63006 1.00000 1.00000
Get direct link