Navigation

HEAS Data Platform · Materials Science Database

AsBr3Cl

Alexandria ALEX

Alex-ID: agm003722014 · Space group: Pmn2_1 (#31)

Basic Information

Formula
AsBr3Cl
Alex-ID
agm003722014
Elements
3
Sites
10
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
495.89
ų
Cell a
6.8253
Å
Cell b
7.0074
Å
Cell c
10.3685
Å
α angle
89.71
°
β angle
89.97
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsBr3Cl
As
2.00 · 20.0%
Br
6.00 · 60.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-0.4438
eV/atom
Corrected total energy
-26.2818
eV
Raw total energy
-26.2818
eV

Electronic Structure

Indirect band gap
0.2476
eV
Direct band gap
0.2476
eV
DOS at Fermi level
2.9487
Total magnetisation
2.0853
μB

Additional Information

Prototype ID

ABC3_1708_spg59

Decomposition

AsBr3 Br AsCl3

Computed at

2022-04-15 16:21:27.372607

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: agm003722014).

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 agm003722014
data_agm003722014
_cell_length_a     6.82534
_cell_length_b     7.00737
_cell_length_c     10.36849
_cell_angle_alpha  89.71268
_cell_angle_beta   89.96821
_cell_angle_gamma  89.94510
_cell_volume       495.89427
_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 0.07164 0.55591 0.70108 1.00000
  As2 As 0.57200 0.79690 0.20032 1.00000
  Br1 Br 0.58631 0.44971 0.20184 1.00000
  Br2 Br 0.42168 0.92367 0.00749 1.00000
  Br3 Br 0.92109 0.42949 0.50912 1.00000
  Br4 Br 0.08633 0.90310 0.70004 1.00000
  Br5 Br 0.92119 0.42918 0.89389 1.00000
  Br6 Br 0.42143 0.92396 0.39219 1.00000
  Cl1 Cl 0.37706 0.45027 0.70150 1.00000
  Cl2 Cl 0.87751 0.90170 0.20021 1.00000
Get direct link