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InAsBrO4

Alexandria ALEX

Alex-ID: agm005046728 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
InAsBrO4
Alex-ID
agm005046728
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.37
ų
Cell a
6.5174
Å
Cell b
6.5174
Å
Cell c
6.4936
Å
α angle
78.45
°
β angle
78.45
°
γ angle
56.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InAsBrO4
In
2.00 · 14.3%
As
2.00 · 14.3%
Br
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1408
eV/atom
Formation energy
-1.4350
eV/atom
Corrected total energy
-77.9401
eV
Raw total energy
-72.3218
eV

Electronic Structure

Indirect band gap
0.8182
eV
Direct band gap
0.8684
eV
DOS at Fermi level
-0.0800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_544_spg12

Decomposition

InAsO4 Br

Computed at

2022-07-15 19:24:00.196130

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: agm005046728).

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 agm005046728
data_agm005046728
_cell_length_a     6.51743
_cell_length_b     6.51743
_cell_length_c     6.49356
_cell_angle_alpha  78.44889
_cell_angle_beta   78.44889
_cell_angle_gamma  56.25798
_cell_volume       223.37145
_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
  In1 In 0.29844 0.29844 0.83507 1.00000
  In2 In 0.70156 0.70156 0.16493 1.00000
  As1 As 0.63470 0.63470 0.72889 1.00000
  As2 As 0.36530 0.36530 0.27111 1.00000
  Br1 Br 0.02880 0.02880 0.31891 1.00000
  Br2 Br 0.97120 0.97120 0.68109 1.00000
  O1 O 0.27721 0.27721 0.51945 1.00000
  O2 O 0.72279 0.72279 0.48055 1.00000
  O3 O 0.11405 0.53589 0.11547 1.00000
  O4 O 0.51191 0.51191 0.26624 1.00000
  O5 O 0.46411 0.88595 0.88453 1.00000
  O6 O 0.53589 0.11405 0.11547 1.00000
  O7 O 0.48809 0.48809 0.73376 1.00000
  O8 O 0.88595 0.46411 0.88453 1.00000
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