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Ga2CoF8

Alexandria ALEX

Alex-ID: agm005996983 · Space group: P-3m1 (#164)

Basic Information

Formula
Ga2CoF8
Alex-ID
agm005996983
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
137.15
ų
Cell a
3.9702
Å
Cell b
6.3105
Å
Cell c
6.3160
Å
α angle
119.92
°
β angle
90.03
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2CoF8
Co
1.00 · 9.1%
Ga
2.00 · 18.2%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-2.6807
eV/atom
Corrected total energy
-54.0349
eV
Raw total energy
-52.1609
eV

Electronic Structure

Indirect band gap
2.8121
eV
Direct band gap
2.9055
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

CoF2 GaF3

Computed at

2023-10-15 05:17:15.717754

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: agm005996983).

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 agm005996983
data_agm005996983
_cell_length_a     3.97016
_cell_length_b     6.31052
_cell_length_c     6.31596
_cell_angle_alpha  119.91949
_cell_angle_beta   90.02779
_cell_angle_gamma  89.98716
_cell_volume       137.14951
_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
  Co1 Co 0.00000 0.00000 0.99999 1.00000
  Ga1 Ga 0.23848 0.33335 0.66665 1.00000
  Ga2 Ga 0.76152 0.66665 0.33333 1.00000
  F1 F 0.26013 0.66664 0.33324 1.00000
  F2 F 0.73987 0.33336 0.66674 1.00000
  F3 F 0.75357 0.83204 0.16600 1.00000
  F4 F 0.24586 0.16634 0.33465 1.00000
  F5 F 0.24615 0.66570 0.83177 1.00000
  F6 F 0.24643 0.16797 0.83398 1.00000
  F7 F 0.75415 0.83366 0.66533 1.00000
  F8 F 0.75385 0.33430 0.16822 1.00000
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