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Ge3I5Br

Alexandria ALEX

Alex-ID: agm005963540 · Space group: Cmmm (#65)

Basic Information

Formula
Ge3I5Br
Alex-ID
agm005963540
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
666.95
ų
Cell a
4.3624
Å
Cell b
10.2278
Å
Cell c
15.7985
Å
α angle
108.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge3I5Br
Ge
6.00 · 33.3%
I
10.00 · 55.6%
Br
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-0.2951
eV/atom
Corrected total energy
-51.8632
eV
Raw total energy
-51.8632
eV

Electronic Structure

Indirect band gap
1.3001
eV
Direct band gap
1.7305
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_12_spg65

Decomposition

GeI2 GeBr2

Computed at

2023-07-31 20:23:43.909287

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: agm005963540).

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 agm005963540
data_agm005963540
_cell_length_a     4.36243
_cell_length_b     10.22784
_cell_length_c     15.79849
_cell_angle_alpha  108.88663
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       666.94887
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.34003 0.68007 1.00000
  Ge4 Ge 0.50000 0.16791 0.33583 1.00000
  Ge5 Ge 0.50000 0.83209 0.66417 1.00000
  Ge6 Ge 0.00000 0.65997 0.31993 1.00000
  I1 I 0.00000 0.29772 1.00000 1.00000
  I2 I 0.00000 0.70228 0.00000 1.00000
  I3 I 0.00000 0.03581 0.66678 1.00000
  I4 I 0.50000 0.27110 0.54221 1.00000
  I5 I 0.50000 0.93170 0.86339 1.00000
  I6 I 0.00000 0.63097 0.66678 1.00000
  I7 I 0.00000 0.36903 0.33322 1.00000
  I8 I 0.50000 0.06830 0.13661 1.00000
  I9 I 0.50000 0.72890 0.45779 1.00000
  I10 I 0.00000 0.96419 0.33322 1.00000
  Br1 Br 0.50000 0.40299 0.80598 1.00000
  Br2 Br 0.50000 0.59701 0.19402 1.00000
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