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InGa(HgBr2)2

Alexandria ALEX

Alex-ID: agm004768643 · Space group: Fddd (#70)

Basic Information

Formula
InGa(HgBr2)2
Alex-ID
agm004768643
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
751.89
ų
Cell a
7.8006
Å
Cell b
7.7408
Å
Cell c
14.9340
Å
α angle
82.44
°
β angle
74.86
°
γ angle
59.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGa(HgBr2)2
In
2.00 · 12.5%
Ga
2.00 · 12.5%
Hg
4.00 · 25.0%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
-0.4657
eV/atom
Corrected total energy
-33.8763
eV
Raw total energy
-33.8763
eV

Electronic Structure

Indirect band gap
2.4426
eV
Direct band gap
2.4426
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_378_spg70

Decomposition

InGaBr4 Hg

Computed at

2022-07-14 08:52:47.436556

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: agm004768643).

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 agm004768643
data_agm004768643
_cell_length_a     7.80064
_cell_length_b     7.74078
_cell_length_c     14.93396
_cell_angle_alpha  82.43821
_cell_angle_beta   74.86044
_cell_angle_gamma  59.74387
_cell_volume       751.88693
_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 0.75000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.25000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.17246 1.00000 0.65509 1.00000
  Hg2 Hg 0.82754 0.00000 0.34491 1.00000
  Hg3 Hg 0.57754 0.50000 0.84491 1.00000
  Hg4 Hg 0.92246 0.50000 0.15509 1.00000
  Br1 Br 0.25249 0.79376 0.10230 1.00000
  Br2 Br 0.14855 0.20624 0.89770 1.00000
  Br3 Br 0.95375 0.79376 0.89770 1.00000
  Br4 Br 0.64521 0.20624 0.10230 1.00000
  Br5 Br 0.49751 0.70624 0.39770 1.00000
  Br6 Br 0.60145 0.29376 0.60230 1.00000
  Br7 Br 0.79625 0.70624 0.60230 1.00000
  Br8 Br 0.10479 0.29376 0.39770 1.00000
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