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In2As2Br

Alexandria ALEX

Alex-ID: agm002909293 · Space group: I4/mmm (#139)

Basic Information

Formula
In2As2Br
Alex-ID
agm002909293
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.78
ų
Cell a
5.2768
Å
Cell b
5.2768
Å
Cell c
5.9145
Å
α angle
63.51
°
β angle
63.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2As2Br
As
2.00 · 40.0%
Br
1.00 · 20.0%
In
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
-0.2399
eV/atom
Corrected total energy
-17.7106
eV
Raw total energy
-17.7106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_40_spg139

Decomposition

InAs InBr3 As

Computed at

2023-03-24 06:14:18.572346

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: agm002909293).

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 agm002909293
data_agm002909293
_cell_length_a     5.27678
_cell_length_b     5.27678
_cell_length_c     5.91450
_cell_angle_alpha  63.50699
_cell_angle_beta   63.50699
_cell_angle_gamma  90.00000
_cell_volume       127.77879
_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 0.36611 0.36611 0.26778 1.00000
  As2 As 0.63389 0.63389 0.73222 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  In1 In 0.75000 0.25000 0.50000 1.00000
  In2 In 0.25000 0.75000 0.50000 1.00000
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