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GaFe3Cu

Alexandria ALEX

Alex-ID: agm005880985 · Space group: R-3m (#166)

Basic Information

Formula
GaFe3Cu
Alex-ID
agm005880985
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.86
ų
Cell a
4.9646
Å
Cell b
4.9646
Å
Cell c
6.8953
Å
α angle
68.90
°
β angle
68.90
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFe3Cu
Ga
2.00 · 20.0%
Fe
6.00 · 60.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2666
eV/atom
Formation energy
0.1653
eV/atom
Corrected total energy
-63.5013
eV
Raw total energy
-63.5013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9180
Total magnetisation
13.3611
μB

Additional Information

Prototype ID

ABC3_5318_spg166

Decomposition

GaFe3 Cu

Computed at

2023-07-03 18:32:41.318000

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: agm005880985).

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 agm005880985
data_agm005880985
_cell_length_a     4.96455
_cell_length_b     4.96455
_cell_length_c     6.89529
_cell_angle_alpha  68.90005
_cell_angle_beta   68.90006
_cell_angle_gamma  60.00000
_cell_volume       133.85959
_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 0.09232 0.09232 0.72305 1.00000
  Ga2 Ga 0.90768 0.90768 0.27695 1.00000
  Fe1 Fe 0.11088 0.61420 0.66072 1.00000
  Fe2 Fe 0.61420 0.11088 0.66072 1.00000
  Fe3 Fe 0.38580 0.38580 0.33928 1.00000
  Fe4 Fe 0.38580 0.88912 0.33928 1.00000
  Fe5 Fe 0.88912 0.38580 0.33928 1.00000
  Fe6 Fe 0.61420 0.61420 0.66072 1.00000
  Cu1 Cu 0.33420 0.33420 0.99740 1.00000
  Cu2 Cu 0.66580 0.66580 0.00260 1.00000
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