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MgIn3Br5

Alexandria ALEX

Alex-ID: agm072469396 · Space group: P1 (#1)

Basic Information

Formula
MgIn3Br5
Alex-ID
agm072469396
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
334.62
ų
Cell a
6.6860
Å
Cell b
7.4334
Å
Cell c
8.3265
Å
α angle
99.08
°
β angle
118.61
°
γ angle
103.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgIn3Br5
Mg
1.00 · 11.1%
In
3.00 · 33.3%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.8741
eV/atom
Corrected total energy
-26.1352
eV
Raw total energy
-26.1352
eV

Electronic Structure

Indirect band gap
2.4828
eV
Direct band gap
2.6287
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1199_spg12

Decomposition

InBr MgBr2

Computed at

2024-09-24 15:31:32.113179

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: agm072469396).

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 agm072469396
data_agm072469396
_cell_length_a     6.68605
_cell_length_b     7.43344
_cell_length_c     8.32648
_cell_angle_alpha  99.07736
_cell_angle_beta   118.60731
_cell_angle_gamma  103.71636
_cell_volume       334.61570
_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
  Mg1 Mg 0.87735 0.93723 0.91756 1.00000
  In1 In 0.92278 0.55020 0.51404 1.00000
  In2 In 0.49727 0.30717 0.83685 1.00000
  In3 In 0.27545 0.54009 0.14392 1.00000
  Br1 Br 0.49633 0.66009 0.62314 1.00000
  Br2 Br 0.94216 0.20724 0.19105 1.00000
  Br3 Br 0.23669 0.88572 0.90859 1.00000
  Br4 Br 0.84310 0.20707 0.71856 1.00000
  Br5 Br 0.90896 0.70521 0.14635 1.00000
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