Navigation

HEAS Data Platform · Materials Science Database

Tl3Cu2Br9

Alexandria ALEX

Alex-ID: agm005609751 · Space group: P-3m1 (#164)

Basic Information

Formula
Tl3Cu2Br9
Alex-ID
agm005609751
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
411.58
ų
Cell a
7.2450
Å
Cell b
7.2450
Å
Cell c
9.0542
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Cu2Br9
Tl
3.00 · 21.4%
Cu
2.00 · 14.3%
Br
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.4091
eV/atom
Corrected total energy
-36.2019
eV
Raw total energy
-36.2019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
15.3400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

Tl(CuBr2)2 CuBr2 TlBr2

Computed at

2023-06-14 00:33:47.610573

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: agm005609751).

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 agm005609751
data_agm005609751
_cell_length_a     7.24497
_cell_length_b     7.24497
_cell_length_c     9.05424
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       411.58202
_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 0.66667 0.33333 0.64439 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.33333 0.66667 0.35561 1.00000
  Cu1 Cu 0.66667 0.33333 0.17022 1.00000
  Cu2 Cu 0.33333 0.66667 0.82978 1.00000
  Br1 Br 0.16906 0.83094 0.67929 1.00000
  Br2 Br 0.16906 0.33812 0.67929 1.00000
  Br3 Br 0.50000 0.50000 0.00000 1.00000
  Br4 Br 0.83094 0.66188 0.32071 1.00000
  Br5 Br 0.33812 0.16906 0.32071 1.00000
  Br6 Br 0.66188 0.83094 0.67929 1.00000
  Br7 Br 0.83094 0.16906 0.32071 1.00000
  Br8 Br 0.00000 0.50000 0.00000 1.00000
  Br9 Br 0.50000 0.00000 0.00000 1.00000
Get direct link