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As5Br4

Alexandria ALEX

Alex-ID: agm005503058 · Space group: I4/mmm (#139)

Basic Information

Formula
As5Br4
Alex-ID
agm005503058
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
343.83
ų
Cell a
9.9614
Å
Cell b
9.9614
Å
Cell c
9.9614
Å
α angle
91.85
°
β angle
91.85
°
γ angle
159.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As5Br4
As
5.00 · 55.6%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3606
eV/atom
Formation energy
0.0958
eV/atom
Corrected total energy
-29.0766
eV
Raw total energy
-29.0766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_13_spg139

Decomposition

AsBr3 As

Computed at

2023-03-19 11:51:47.808298

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: agm005503058).

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 agm005503058
data_agm005503058
_cell_length_a     9.96135
_cell_length_b     9.96135
_cell_length_c     9.96135
_cell_angle_alpha  91.85110
_cell_angle_beta   91.85110
_cell_angle_gamma  159.29214
_cell_volume       343.82751
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.28954 0.71046 0.00000 1.00000
  As3 As 0.71046 0.28954 0.00000 1.00000
  As4 As 0.71046 0.71046 0.42093 1.00000
  As5 As 0.28954 0.28954 0.57907 1.00000
  Br1 Br 0.18871 0.00000 0.18871 1.00000
  Br2 Br 0.81129 0.00000 0.81129 1.00000
  Br3 Br 0.00000 0.81129 0.81129 1.00000
  Br4 Br 0.00000 0.18871 0.18871 1.00000
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