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Cu3F

Alexandria ALEX

Alex-ID: agm005488773 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Cu3F
Alex-ID
agm005488773
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
95.91
ų
Cell a
5.1956
Å
Cell b
5.1956
Å
Cell c
4.1024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3F
Cu
6.00 · 75.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4943
eV/atom
Formation energy
-0.1845
eV/atom
Corrected total energy
-29.2768
eV
Raw total energy
-29.2768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1133
eV
DOS at Fermi level
0.7151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Cu7F12 Cu

Computed at

2023-03-18 22:52:00.578107

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: agm005488773).

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 agm005488773
data_agm005488773
_cell_length_a     5.19563
_cell_length_b     5.19563
_cell_length_c     4.10237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       95.90510
_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 0.16318 0.32635 0.25000 1.00000
  Cu2 Cu 0.67365 0.83682 0.25000 1.00000
  Cu3 Cu 0.16318 0.83682 0.25000 1.00000
  Cu4 Cu 0.83682 0.67365 0.75000 1.00000
  Cu5 Cu 0.32635 0.16318 0.75000 1.00000
  Cu6 Cu 0.83682 0.16318 0.75000 1.00000
  F1 F 0.33333 0.66667 0.75000 1.00000
  F2 F 0.66667 0.33333 0.25000 1.00000
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