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InGa(AgBr4)2

Alexandria ALEX

Alex-ID: agm067511206 · Space group: P1 (#1)

Basic Information

Formula
InGa(AgBr4)2
Alex-ID
agm067511206
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
464.95
ų
Cell a
7.0711
Å
Cell b
7.1819
Å
Cell c
9.3202
Å
α angle
90.26
°
β angle
89.83
°
γ angle
100.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGa(AgBr4)2
In
1.00 · 8.3%
Ga
1.00 · 8.3%
Ag
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.6657
eV/atom
Corrected total energy
-32.8730
eV
Raw total energy
-32.8730
eV

Electronic Structure

Indirect band gap
2.4739
eV
Direct band gap
2.5078
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_574_spg2

Decomposition

InAgBr4 GaAgBr4

Computed at

2024-12-21 14:03:45

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: agm067511206).

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 agm067511206
data_agm067511206
_cell_length_a     7.07111
_cell_length_b     7.18194
_cell_length_c     9.32017
_cell_angle_alpha  90.25503
_cell_angle_beta   89.83328
_cell_angle_gamma  100.78664
_cell_volume       464.94950
_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 0.87459 0.14962 0.00859 1.00000
  Ga1 Ga 0.12662 0.85019 0.50601 1.00000
  Ag1 Ag 0.38560 0.13441 0.24211 1.00000
  Ag2 Ag 0.61326 0.87356 0.72694 1.00000
  Br1 Br 0.73329 0.26028 0.77852 1.00000
  Br2 Br 0.74815 0.79223 0.99762 1.00000
  Br3 Br 0.23516 0.71273 0.71432 1.00000
  Br4 Br 0.26360 0.74555 0.29430 1.00000
  Br5 Br 0.24127 0.24073 0.99413 1.00000
  Br6 Br 0.76266 0.29354 0.23771 1.00000
  Br7 Br 0.78652 0.76257 0.48910 1.00000
  Br8 Br 0.22928 0.18457 0.51064 1.00000
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