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GaFeCuF6

Alexandria ALEX

Alex-ID: agm005086571 · Space group: P-31c (#163)

Basic Information

Formula
GaFeCuF6
Alex-ID
agm005086571
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
227.99
ų
Cell a
5.3389
Å
Cell b
5.3389
Å
Cell c
9.2363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFeCuF6
Ga
2.00 · 11.1%
Fe
2.00 · 11.1%
Cu
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2432
eV/atom
Formation energy
-2.3054
eV/atom
Corrected total energy
-89.8473
eV
Raw total energy
-84.3813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0862
Total magnetisation
8.0945
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

GaFeF6 Cu

Computed at

2022-08-07 00:24:18.264236

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: agm005086571).

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 agm005086571
data_agm005086571
_cell_length_a     5.33885
_cell_length_b     5.33885
_cell_length_c     9.23628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       227.99430
_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
  Fe1 Fe 0.33333 0.66667 0.25000 1.00000
  Fe2 Fe 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 0.65721 0.63228 0.13526 1.00000
  F2 F 0.97508 0.34279 0.13526 1.00000
  F3 F 0.34279 0.97508 0.63526 1.00000
  F4 F 0.02492 0.65721 0.86474 1.00000
  F5 F 0.36771 0.34279 0.36474 1.00000
  F6 F 0.97508 0.63228 0.36474 1.00000
  F7 F 0.63229 0.97508 0.86474 1.00000
  F8 F 0.65721 0.02492 0.36474 1.00000
  F9 F 0.02492 0.36772 0.63526 1.00000
  F10 F 0.36771 0.02492 0.13526 1.00000
  F11 F 0.63229 0.65721 0.63526 1.00000
  F12 F 0.34279 0.36772 0.86474 1.00000
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