Navigation

HEAS Data Platform · Materials Science Database

Bi(Te3Br)2

Alexandria ALEX

Alex-ID: agm005774844 · Space group: C2/m (#12)

Basic Information

Formula
Bi(Te3Br)2
Alex-ID
agm005774844
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.21
ų
Cell a
4.4784
Å
Cell b
9.1695
Å
Cell c
9.0340
Å
α angle
106.57
°
β angle
103.44
°
γ angle
104.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi(Te3Br)2
Bi
1.00 · 11.1%
Te
6.00 · 66.7%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-0.1077
eV/atom
Corrected total energy
-27.0463
eV
Raw total energy
-27.0463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_569_spg12

Decomposition

BiTeBr Te BiBr3

Computed at

2023-07-06 12:07:25.764229

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: agm005774844).

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 agm005774844
data_agm005774844
_cell_length_a     4.47837
_cell_length_b     9.16947
_cell_length_c     9.03400
_cell_angle_alpha  106.57034
_cell_angle_beta   103.44433
_cell_angle_gamma  104.95491
_cell_volume       324.21401
_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
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.84696 0.50206 0.20614 1.00000
  Te2 Te 0.15304 0.49794 0.79386 1.00000
  Te3 Te 0.67636 0.67029 0.67121 1.00000
  Te4 Te 0.87082 0.21040 0.50441 1.00000
  Te5 Te 0.12918 0.78960 0.49559 1.00000
  Te6 Te 0.32364 0.32971 0.32879 1.00000
  Br1 Br 0.49800 0.86848 0.13444 1.00000
  Br2 Br 0.50200 0.13152 0.86556 1.00000
Get direct link