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As3Br4

Alexandria ALEX

Alex-ID: agm005485616 · Space group: I4/mmm (#139)

Basic Information

Formula
As3Br4
Alex-ID
agm005485616
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.04
ų
Cell a
15.3888
Å
Cell b
15.3888
Å
Cell c
15.3888
Å
α angle
165.84
°
β angle
165.84
°
γ angle
20.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As3Br4
As
3.00 · 42.9%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4174
eV/atom
Formation energy
0.0769
eV/atom
Corrected total energy
-20.1016
eV
Raw total energy
-20.1016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
3.5509
Total magnetisation
0.7050
μB

Additional Information

Prototype ID

A3B4_118_spg139

Decomposition

AsBr3 As

Computed at

2023-03-19 09:06:23.016088

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: agm005485616).

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 agm005485616
data_agm005485616
_cell_length_a     15.38882
_cell_length_b     15.38882
_cell_length_c     15.38882
_cell_angle_alpha  165.84076
_cell_angle_beta   165.84076
_cell_angle_gamma  20.07582
_cell_volume       218.04210
_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 0.24811 0.24811 0.00000 1.00000
  As3 As 0.75189 0.75189 0.00000 1.00000
  Br1 Br 0.16994 0.16994 0.00000 1.00000
  Br2 Br 0.83006 0.83006 0.00000 1.00000
  Br3 Br 0.44718 0.44718 0.00000 1.00000
  Br4 Br 0.55282 0.55282 0.00000 1.00000
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