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GaCu2F

Alexandria ALEX

Alex-ID: agm002828362 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
GaCu2F
Alex-ID
agm002828362
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
106.24
ų
Cell a
6.4406
Å
Cell b
6.4406
Å
Cell c
5.2250
Å
α angle
51.95
°
β angle
51.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCu2F
Cu
4.00 · 50.0%
Ga
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5379
eV/atom
Formation energy
-0.4819
eV/atom
Corrected total energy
-29.3945
eV
Raw total energy
-29.3945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3660
eV
DOS at Fermi level
0.4195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ga4Cu9 Cu GaF3

Computed at

2017-01-18 05:50:40

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: agm002828362).

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 agm002828362
data_agm002828362
_cell_length_a     6.44060
_cell_length_b     6.44060
_cell_length_c     5.22500
_cell_angle_alpha  51.95167
_cell_angle_beta   51.95167
_cell_angle_gamma  90.00000
_cell_volume       106.24347
_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
  Cu1 Cu 0.59321 0.12500 0.25000 1.00000
  Cu2 Cu 0.15679 0.62500 0.25000 1.00000
  Cu3 Cu 0.37500 0.40679 0.75000 1.00000
  Cu4 Cu 0.87500 0.84321 0.75000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.75000 0.25000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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