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HEAS Data Platform · Materials Science Database

Ga2CoIO8

Alexandria ALEX

Alex-ID: agm004901477 · Space group: Cmmm (#65)

Basic Information

Formula
Ga2CoIO8
Alex-ID
agm004901477
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
127.82
ų
Cell a
4.5843
Å
Cell b
4.5885
Å
Cell c
6.0881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2CoIO8
Ga
2.00 · 16.7%
Co
1.00 · 8.3%
I
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-1.4480
eV/atom
Corrected total energy
-71.7743
eV
Raw total energy
-64.2820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0562
eV
DOS at Fermi level
0.7827
Total magnetisation
1.9963
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Co(IO3)2 CoO8 Co3O4 Ga2O3

Computed at

2023-01-01 22:23:35.370277

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: agm004901477).

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 agm004901477
data_agm004901477
_cell_length_a     4.58430
_cell_length_b     4.58855
_cell_length_c     6.08811
_cell_angle_alpha  89.99992
_cell_angle_beta   90.00031
_cell_angle_gamma  93.54227
_cell_volume       127.82024
_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 0.50000 0.50002 0.74023 1.00000
  Ga2 Ga 0.50000 0.49998 0.25977 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18907 0.81235 0.23523 1.00000
  O2 O 0.69535 0.69378 0.00001 1.00000
  O3 O 0.81096 0.18767 0.23523 1.00000
  O4 O 0.81093 0.18765 0.76477 1.00000
  O5 O 0.30465 0.30622 0.99999 1.00000
  O6 O 0.18904 0.81233 0.76477 1.00000
  O7 O 0.70234 0.70122 0.49999 1.00000
  O8 O 0.29766 0.29878 0.50001 1.00000
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