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Ba6GaI5

Alexandria ALEX

Alex-ID: agm006137337 · Space group: C2/m (#12)

Basic Information

Formula
Ba6GaI5
Alex-ID
agm006137337
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
540.42
ų
Cell a
8.6413
Å
Cell b
8.8070
Å
Cell c
8.7102
Å
α angle
59.63
°
β angle
80.47
°
γ angle
70.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6GaI5
I
5.00 · 41.7%
Ba
6.00 · 50.0%
Ga
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2112
eV/atom
Corrected total energy
-36.8506
eV
Raw total energy
-36.8506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0566
eV
DOS at Fermi level
4.9412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Ba6GaI5

Computed at

2023-08-27 01:00:16.110836

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: agm006137337).

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 agm006137337
data_agm006137337
_cell_length_a     8.64132
_cell_length_b     8.80698
_cell_length_c     8.71023
_cell_angle_alpha  59.63188
_cell_angle_beta   80.47409
_cell_angle_gamma  70.89195
_cell_volume       540.42019
_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
  I1 I 0.50000 0.17895 0.64209 1.00000
  I2 I 0.00000 0.33672 0.32656 1.00000
  I3 I 0.50000 0.50000 0.00000 1.00000
  I4 I 1.00000 0.66328 0.67344 1.00000
  I5 I 0.50000 0.82105 0.35791 1.00000
  Ba1 Ba 0.77087 0.07491 0.30760 1.00000
  Ba2 Ba 0.22913 0.61749 0.30760 1.00000
  Ba3 Ba 0.23980 0.22393 0.00000 1.00000
  Ba4 Ba 0.76020 0.77607 1.00000 1.00000
  Ba5 Ba 0.77087 0.38251 0.69240 1.00000
  Ba6 Ba 0.22913 0.92509 0.69240 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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