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GaCoI6

Alexandria ALEX

Alex-ID: agm071127487 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
GaCoI6
Alex-ID
agm071127487
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,444.34
ų
Cell a
11.3038
Å
Cell b
11.3038
Å
Cell c
11.3038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCoI6
Ga
4.00 · 12.5%
Co
4.00 · 12.5%
I
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
-0.2099
eV/atom
Corrected total energy
-84.5316
eV
Raw total energy
-84.5316
eV

Electronic Structure

Indirect band gap
0.9610
eV
Direct band gap
0.9610
eV
DOS at Fermi level
-0.5892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

CoI3 GaI3

Computed at

2024-08-06 04:47:12.965145

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: agm071127487).

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 agm071127487
data_agm071127487
_cell_length_a     11.30377
_cell_length_b     11.30377
_cell_length_c     11.30377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1444.34277
_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
  Ga1 Ga 0.12500 0.12500 0.12500 1.00000
  Ga2 Ga 0.37500 0.87500 0.62500 1.00000
  Ga3 Ga 0.87500 0.62500 0.37500 1.00000
  Ga4 Ga 0.62500 0.37500 0.87500 1.00000
  Co1 Co 0.62500 0.62500 0.62500 1.00000
  Co2 Co 0.87500 0.37500 0.12500 1.00000
  Co3 Co 0.37500 0.12500 0.87500 1.00000
  Co4 Co 0.12500 0.87500 0.37500 1.00000
  I1 I 0.12307 0.64324 0.37639 1.00000
  I2 I 0.37693 0.35676 0.87639 1.00000
  I3 I 0.87693 0.14324 0.12361 1.00000
  I4 I 0.62307 0.85676 0.62361 1.00000
  I5 I 0.37639 0.12307 0.64324 1.00000
  I6 I 0.87639 0.37693 0.35676 1.00000
  I7 I 0.12361 0.87693 0.14324 1.00000
  I8 I 0.62361 0.62307 0.85676 1.00000
  I9 I 0.64324 0.37639 0.12307 1.00000
  I10 I 0.35676 0.87639 0.37693 1.00000
  I11 I 0.14324 0.12361 0.87693 1.00000
  I12 I 0.85676 0.62361 0.62307 1.00000
  I13 I 0.89324 0.87307 0.37361 1.00000
  I14 I 0.60676 0.12693 0.87361 1.00000
  I15 I 0.39324 0.62693 0.62639 1.00000
  I16 I 0.10676 0.37307 0.12639 1.00000
  I17 I 0.37307 0.12639 0.10676 1.00000
  I18 I 0.62693 0.62639 0.39324 1.00000
  I19 I 0.12693 0.87361 0.60676 1.00000
  I20 I 0.87307 0.37361 0.89324 1.00000
  I21 I 0.62639 0.39324 0.62693 1.00000
  I22 I 0.12639 0.10676 0.37307 1.00000
  I23 I 0.37361 0.89324 0.87307 1.00000
  I24 I 0.87361 0.60676 0.12693 1.00000
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