Navigation

HEAS Data Platform · Materials Science Database

TlCuBiCl6

Alexandria ALEX

Alex-ID: agm005089262 · Space group: C2 (#5)

Basic Information

Formula
TlCuBiCl6
Alex-ID
agm005089262
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
288.94
ų
Cell a
7.1914
Å
Cell b
6.7654
Å
Cell c
7.0458
Å
α angle
86.88
°
β angle
84.15
°
γ angle
57.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCuBiCl6
Tl
1.00 · 11.1%
Cu
1.00 · 11.1%
Bi
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-1.2192
eV/atom
Corrected total energy
-28.9028
eV
Raw total energy
-28.9028
eV

Electronic Structure

Indirect band gap
0.4570
eV
Direct band gap
0.6497
eV
DOS at Fermi level
-0.0271
Total magnetisation
1.0014
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CuCl2 TlBiCl4

Computed at

2022-08-12 19:49:55.681292

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: agm005089262).

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 agm005089262
data_agm005089262
_cell_length_a     7.19136
_cell_length_b     6.76536
_cell_length_c     7.04580
_cell_angle_alpha  86.88393
_cell_angle_beta   84.15437
_cell_angle_gamma  57.92095
_cell_volume       288.94353
_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 0.00758 0.98588 0.00104 1.00000
  Cu1 Cu 0.33317 0.32954 0.49773 1.00000
  Bi1 Bi 0.67912 0.64122 0.50087 1.00000
  Cl1 Cl 0.99745 0.36128 0.24849 1.00000
  Cl2 Cl 0.35254 0.04765 0.70885 1.00000
  Cl3 Cl 0.64301 0.36152 0.75395 1.00000
  Cl4 Cl 0.02108 0.61347 0.67554 1.00000
  Cl5 Cl 0.36679 0.61256 0.32360 1.00000
  Cl6 Cl 0.59903 0.04693 0.28985 1.00000
Get direct link