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GaCoCuF6

Alexandria ALEX

Alex-ID: agm005086567 · Space group: P-31c (#163)

Basic Information

Formula
GaCoCuF6
Alex-ID
agm005086567
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
226.32
ų
Cell a
5.2852
Å
Cell b
5.2852
Å
Cell c
9.3553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCoCuF6
Ga
2.00 · 11.1%
Co
2.00 · 11.1%
Cu
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0931
eV/atom
Formation energy
-2.3139
eV/atom
Corrected total energy
-87.3229
eV
Raw total energy
-83.5749
eV

Electronic Structure

Indirect band gap
0.0134
eV
Direct band gap
0.0926
eV
DOS at Fermi level
16.5526
Total magnetisation
6.2134
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Cu7F12 CoF2 GaF3 Cu

Computed at

2022-08-06 16:52:37.768131

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: agm005086567).

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 agm005086567
data_agm005086567
_cell_length_a     5.28524
_cell_length_b     5.28524
_cell_length_c     9.35531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       226.31763
_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 0.66667 0.33333 0.25000 1.00000
  Ga2 Ga 0.33333 0.66667 0.75000 1.00000
  Co1 Co 0.33333 0.66667 0.25000 1.00000
  Co2 Co 0.66667 0.33333 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  F1 F 0.65383 0.63505 0.13765 1.00000
  F2 F 0.98122 0.34616 0.13765 1.00000
  F3 F 0.34617 0.98122 0.63765 1.00000
  F4 F 0.01878 0.65384 0.86235 1.00000
  F5 F 0.36494 0.34616 0.36235 1.00000
  F6 F 0.98122 0.63505 0.36235 1.00000
  F7 F 0.63506 0.98122 0.86235 1.00000
  F8 F 0.65383 0.01878 0.36235 1.00000
  F9 F 0.01878 0.36495 0.63765 1.00000
  F10 F 0.36494 0.01878 0.13765 1.00000
  F11 F 0.63506 0.65384 0.63765 1.00000
  F12 F 0.34617 0.36495 0.86235 1.00000
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