Navigation

HEAS Data Platform · Materials Science Database

AsBr3

Alexandria ALEX

Alex-ID: agm005498943 · Space group: P6_3/mmc (#194)

Basic Information

Formula
AsBr3
Alex-ID
agm005498943
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
352.30
ų
Cell a
10.6603
Å
Cell b
10.6603
Å
Cell c
3.5797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsBr3
As
2.00 · 25.0%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1571
eV/atom
Formation energy
-0.2898
eV/atom
Corrected total energy
-21.6546
eV
Raw total energy
-21.6546
eV

Electronic Structure

Indirect band gap
2.3010
eV
Direct band gap
2.5938
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_34_spg176

Decomposition

AsBr3

Computed at

2023-03-18 08:29:30.431057

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: agm005498943).

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 agm005498943
data_agm005498943
_cell_length_a     10.66027
_cell_length_b     10.66027
_cell_length_c     3.57967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       352.29741
_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 0.33333 0.66667 0.25000 1.00000
  As2 As 0.66667 0.33333 0.75000 1.00000
  Br1 Br 0.77685 0.55369 0.25000 1.00000
  Br2 Br 0.44631 0.22315 0.25000 1.00000
  Br3 Br 0.77685 0.22315 0.25000 1.00000
  Br4 Br 0.22315 0.44631 0.75000 1.00000
  Br5 Br 0.55369 0.77685 0.75000 1.00000
  Br6 Br 0.22315 0.77685 0.75000 1.00000
Get direct link