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AsBr

Alexandria ALEX

Alex-ID: agm004468614 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
AsBr
Alex-ID
agm004468614
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
1,443.03
ų
Cell a
7.9169
Å
Cell b
18.1829
Å
Cell c
10.0244
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsBr
As
16.00 · 50.0%
Br
16.00 · 50.0%

Energy & Stability

Energy above hull
0.3842
eV/atom
Formation energy
0.0863
eV/atom
Corrected total energy
-98.3961
eV
Raw total energy
-98.3961
eV

Electronic Structure

Indirect band gap
0.0585
eV
Direct band gap
0.0585
eV
DOS at Fermi level
6.5628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2285_spg70

Decomposition

AsBr3 As

Computed at

2022-05-29 12:11:25.524170

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: agm004468614).

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 agm004468614
data_agm004468614
_cell_length_a     7.91689
_cell_length_b     18.18290
_cell_length_c     10.02440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1443.03169
_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 0.14468 0.00000 0.00000 1.00000
  As2 As 0.85532 0.00000 0.00000 1.00000
  As3 As 0.10532 0.75000 0.25000 1.00000
  As4 As 0.39468 0.75000 0.25000 1.00000
  As5 As 0.14468 0.50000 0.50000 1.00000
  As6 As 0.85532 0.50000 0.50000 1.00000
  As7 As 0.10532 0.25000 0.75000 1.00000
  As8 As 0.39468 0.25000 0.75000 1.00000
  As9 As 0.64468 0.00000 0.50000 1.00000
  As10 As 0.35532 0.00000 0.50000 1.00000
  As11 As 0.60532 0.75000 0.75000 1.00000
  As12 As 0.89468 0.75000 0.75000 1.00000
  As13 As 0.64468 0.50000 0.00000 1.00000
  As14 As 0.35532 0.50000 0.00000 1.00000
  As15 As 0.60532 0.25000 0.25000 1.00000
  As16 As 0.89468 0.25000 0.25000 1.00000
  Br1 Br 0.00000 0.74875 0.00000 1.00000
  Br2 Br 0.00000 0.25125 0.00000 1.00000
  Br3 Br 0.25000 0.00125 0.25000 1.00000
  Br4 Br 0.25000 0.49875 0.25000 1.00000
  Br5 Br 0.00000 0.24875 0.50000 1.00000
  Br6 Br 0.00000 0.75125 0.50000 1.00000
  Br7 Br 0.25000 0.50125 0.75000 1.00000
  Br8 Br 0.25000 0.99875 0.75000 1.00000
  Br9 Br 0.50000 0.74875 0.50000 1.00000
  Br10 Br 0.50000 0.25125 0.50000 1.00000
  Br11 Br 0.75000 0.00125 0.75000 1.00000
  Br12 Br 0.75000 0.49875 0.75000 1.00000
  Br13 Br 0.50000 0.24875 0.00000 1.00000
  Br14 Br 0.50000 0.75125 0.00000 1.00000
  Br15 Br 0.75000 0.50125 0.25000 1.00000
  Br16 Br 0.75000 0.99875 0.25000 1.00000
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