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TlCdAsBr6

Alexandria ALEX

Alex-ID: agm005095166 · Space group: P312 (#149)

Basic Information

Formula
TlCdAsBr6
Alex-ID
agm005095166
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
320.95
ų
Cell a
7.1101
Å
Cell b
7.1100
Å
Cell c
7.3309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCdAsBr6
Tl
1.00 · 11.1%
Cd
1.00 · 11.1%
As
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.6535
eV/atom
Corrected total energy
-23.8577
eV
Raw total energy
-23.8577
eV

Electronic Structure

Indirect band gap
2.5702
eV
Direct band gap
2.7377
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

TlCdBr3 AsBr3

Computed at

2022-12-21 13:55:32.091839

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: agm005095166).

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 agm005095166
data_agm005095166
_cell_length_a     7.11009
_cell_length_b     7.10999
_cell_length_c     7.33093
_cell_angle_alpha  89.99737
_cell_angle_beta   89.99836
_cell_angle_gamma  59.99947
_cell_volume       320.94610
_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 0.99997 0.00001 0.99999 1.00000
  Cd1 Cd 0.66663 0.66667 0.49999 1.00000
  As1 As 0.33331 0.33334 0.49999 1.00000
  Br1 Br 0.01361 0.36211 0.28511 1.00000
  Br2 Br 0.36208 0.01365 0.71486 1.00000
  Br3 Br 0.62423 0.36212 0.71487 1.00000
  Br4 Br 0.01360 0.62427 0.71487 1.00000
  Br5 Br 0.36209 0.62426 0.28511 1.00000
  Br6 Br 0.62424 0.01363 0.28512 1.00000
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