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GaCoAg2F6

Alexandria ALEX

Alex-ID: agm004969869 · Space group: P2_1/c (#14)

Basic Information

Formula
GaCoAg2F6
Alex-ID
agm004969869
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
277.36
ų
Cell a
5.5133
Å
Cell b
4.8990
Å
Cell c
10.2779
Å
α angle
90.00
°
β angle
87.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCoAg2F6
Ga
2.00 · 10.0%
Co
2.00 · 10.0%
Ag
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2239
eV/atom
Formation energy
-1.9303
eV/atom
Corrected total energy
-87.3635
eV
Raw total energy
-83.6155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
4.3496
Total magnetisation
4.5800
μB

Additional Information

Prototype ID

ABC2D6_867_spg14

Decomposition

GaAg2F5 CoF2 GaF3 Ag

Computed at

2022-07-22 20:47:52.097862

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: agm004969869).

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 agm004969869
data_agm004969869
_cell_length_a     5.51327
_cell_length_b     4.89903
_cell_length_c     10.27785
_cell_angle_alpha  90.00000
_cell_angle_beta   87.58933
_cell_angle_gamma  90.00000
_cell_volume       277.35609
_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 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00951 0.86669 0.27849 1.00000
  Ag2 Ag 0.50951 0.63331 0.77849 1.00000
  Ag3 Ag 0.99049 0.13331 0.72151 1.00000
  Ag4 Ag 0.49049 0.36669 0.22151 1.00000
  F1 F 0.27824 0.69379 0.06997 1.00000
  F2 F 0.77824 0.80621 0.56997 1.00000
  F3 F 0.72176 0.30621 0.93003 1.00000
  F4 F 0.22176 0.19379 0.43003 1.00000
  F5 F 0.29061 0.70344 0.55792 1.00000
  F6 F 0.79061 0.79656 0.05792 1.00000
  F7 F 0.70939 0.29656 0.44208 1.00000
  F8 F 0.20939 0.20344 0.94208 1.00000
  F9 F 0.94757 0.34141 0.16785 1.00000
  F10 F 0.44757 0.15859 0.66785 1.00000
  F11 F 0.05243 0.65859 0.83215 1.00000
  F12 F 0.55243 0.84141 0.33215 1.00000
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