InBr
Alexandria ALEXAlex-ID: agm071120940 · Space group: P4_332 (#212)
Basic Information
Formula
InBr
Alex-ID
agm071120940
Elements
2
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,973.15
ų
Cell a
14.3793
Å
Cell b
14.3793
Å
Cell c
14.3793
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
InBr
In
24.00 · 50.0%
Br
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1077
eV/atom
Formation energy
-0.5359
eV/atom
Corrected total energy
-132.3450
eV
Raw total energy
-132.3450
eV
Electronic Structure
Indirect band gap
1.5567
eV
Direct band gap
1.6880
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB_11362_spg212
Decomposition
InBr
Computed at
2024-08-06 03:39:40.580970
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: agm071120940).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071120940
data_agm071120940
_cell_length_a 14.37933
_cell_length_b 14.37933
_cell_length_c 14.37933
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2973.14541
_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 0.98298 0.67781 0.52752 1.00000
In2 In 0.51702 0.32219 0.02752 1.00000
In3 In 0.01702 0.17781 0.97248 1.00000
In4 In 0.48298 0.82219 0.47248 1.00000
In5 In 0.52752 0.98298 0.67781 1.00000
In6 In 0.02752 0.51702 0.32219 1.00000
In7 In 0.97248 0.01702 0.17781 1.00000
In8 In 0.47248 0.48298 0.82219 1.00000
In9 In 0.67781 0.52752 0.98298 1.00000
In10 In 0.32219 0.02752 0.51702 1.00000
In11 In 0.17781 0.97248 0.01702 1.00000
In12 In 0.82219 0.47248 0.48298 1.00000
In13 In 0.92781 0.73298 0.22248 1.00000
In14 In 0.57219 0.26702 0.72248 1.00000
In15 In 0.42781 0.76702 0.77752 1.00000
In16 In 0.07219 0.23298 0.27752 1.00000
In17 In 0.23298 0.27752 0.07219 1.00000
In18 In 0.76702 0.77752 0.42781 1.00000
In19 In 0.26702 0.72248 0.57219 1.00000
In20 In 0.73298 0.22248 0.92781 1.00000
In21 In 0.77752 0.42781 0.76702 1.00000
In22 In 0.27752 0.07219 0.23298 1.00000
In23 In 0.22248 0.92781 0.73298 1.00000
In24 In 0.72248 0.57219 0.26702 1.00000
Br1 Br 0.21940 0.16658 0.41194 1.00000
Br2 Br 0.28060 0.83342 0.91194 1.00000
Br3 Br 0.78060 0.66658 0.08806 1.00000
Br4 Br 0.71940 0.33342 0.58806 1.00000
Br5 Br 0.41194 0.21940 0.16658 1.00000
Br6 Br 0.91194 0.28060 0.83342 1.00000
Br7 Br 0.08806 0.78060 0.66658 1.00000
Br8 Br 0.58806 0.71940 0.33342 1.00000
Br9 Br 0.16658 0.41194 0.21940 1.00000
Br10 Br 0.83342 0.91194 0.28060 1.00000
Br11 Br 0.66658 0.08806 0.78060 1.00000
Br12 Br 0.33342 0.58806 0.71940 1.00000
Br13 Br 0.41658 0.96940 0.33806 1.00000
Br14 Br 0.08342 0.03060 0.83806 1.00000
Br15 Br 0.91658 0.53060 0.66194 1.00000
Br16 Br 0.58342 0.46940 0.16194 1.00000
Br17 Br 0.46940 0.16194 0.58342 1.00000
Br18 Br 0.53060 0.66194 0.91658 1.00000
Br19 Br 0.03060 0.83806 0.08342 1.00000
Br20 Br 0.96940 0.33806 0.41658 1.00000
Br21 Br 0.66194 0.91658 0.53060 1.00000
Br22 Br 0.16194 0.58342 0.46940 1.00000
Br23 Br 0.33806 0.41658 0.96940 1.00000
Br24 Br 0.83806 0.08342 0.03060 1.00000
