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Bi4I2Br5

Alexandria ALEX

Alex-ID: agm003364255 · Space group: C2/m (#12)

Basic Information

Formula
Bi4I2Br5
Alex-ID
agm003364255
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
470.67
ų
Cell a
7.1424
Å
Cell b
8.3668
Å
Cell c
9.4144
Å
α angle
81.56
°
β angle
67.71
°
γ angle
64.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi4I2Br5
Bi
4.00 · 36.4%
I
2.00 · 18.2%
Br
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2061
eV/atom
Formation energy
-0.3587
eV/atom
Corrected total energy
-30.9341
eV
Raw total energy
-30.9341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_219_spg12

Decomposition

BiI3 Bi BiBr3

Computed at

2022-02-05 00:05:40.470040

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: agm003364255).

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 agm003364255
data_agm003364255
_cell_length_a     7.14239
_cell_length_b     8.36678
_cell_length_c     9.41439
_cell_angle_alpha  81.56050
_cell_angle_beta   67.70759
_cell_angle_gamma  64.73341
_cell_volume       470.66792
_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 0.39380 0.91516 0.29724 1.00000
  Bi2 Bi 0.60620 0.08484 0.70276 1.00000
  Bi3 Bi 0.75085 0.69031 0.80799 1.00000
  Bi4 Bi 0.24915 0.30969 0.19201 1.00000
  I1 I 0.18545 0.99000 0.63910 1.00000
  I2 I 0.81455 0.01000 0.36090 1.00000
  Br1 Br 0.14601 0.23865 0.95870 1.00000
  Br2 Br 0.85399 0.76135 0.04130 1.00000
  Br3 Br 0.00000 0.50000 0.50000 1.00000
  Br4 Br 0.65664 0.23865 0.95870 1.00000
  Br5 Br 0.34336 0.76135 0.04130 1.00000
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