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In3Ga2Br7

Alexandria ALEX

Alex-ID: agm101194366 · Space group: P1 (#1)

Basic Information

Formula
In3Ga2Br7
Alex-ID
agm101194366
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
440.51
ų
Cell a
7.3604
Å
Cell b
7.7718
Å
Cell c
9.9415
Å
α angle
66.04
°
β angle
67.99
°
γ angle
60.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Ga2Br7
In
3.00 · 25.0%
Ga
2.00 · 16.7%
Br
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1123
eV/atom
Formation energy
-0.6176
eV/atom
Corrected total energy
-33.4891
eV
Raw total energy
-33.4891
eV

Electronic Structure

Indirect band gap
1.2086
eV
Direct band gap
1.2323
eV
DOS at Fermi level
-0.0042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_823_spg1

Decomposition

InGaBr3 InBr

Computed at

2025-05-16 07:53:48

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: agm101194366).

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 agm101194366
data_agm101194366
_cell_length_a     7.36041
_cell_length_b     7.77181
_cell_length_c     9.94146
_cell_angle_alpha  66.04180
_cell_angle_beta   67.99320
_cell_angle_gamma  60.30180
_cell_volume       440.50844
_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 0.00610 0.97730 0.07423 1.00000
  In2 In 0.77312 0.65289 0.39526 1.00000
  In3 In 0.22603 0.30347 0.54527 1.00000
  Ga1 Ga 0.67660 0.67013 0.99999 1.00000
  Ga2 Ga 0.34013 0.39692 0.91701 1.00000
  Br1 Br 0.43409 0.51413 0.56875 1.00000
  Br2 Br 0.92627 0.39268 0.18544 1.00000
  Br3 Br 0.49334 0.92224 0.16509 1.00000
  Br4 Br 0.40381 0.50596 0.15466 1.00000
  Br5 Br 0.95362 0.81637 0.84698 1.00000
  Br6 Br 0.84640 0.41416 0.83136 1.00000
  Br7 Br 0.42048 0.93375 0.81596 1.00000
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