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Cu3F5

Alexandria ALEX

Alex-ID: agm101080214 · Space group: Cc (#9)

Basic Information

Formula
Cu3F5
Alex-ID
agm101080214
Elements
2
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
223.39
ų
Cell a
5.9660
Å
Cell b
5.1967
Å
Cell c
8.9120
Å
α angle
94.51
°
β angle
98.13
°
γ angle
54.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3F5
Cu
6.00 · 37.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-1.5994
eV/atom
Corrected total energy
-64.7550
eV
Raw total energy
-64.7550
eV

Electronic Structure

Indirect band gap
0.0787
eV
Direct band gap
0.1285
eV
DOS at Fermi level
6.2498
Total magnetisation
4.0087
μB

Additional Information

Prototype ID

A3B5_1932_spg9

Decomposition

Cu7F12 Cu

Computed at

2025-04-06 18:54:20

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: agm101080214).

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 agm101080214
data_agm101080214
_cell_length_a     5.96595
_cell_length_b     5.19669
_cell_length_c     8.91202
_cell_angle_alpha  94.50998
_cell_angle_beta   98.13267
_cell_angle_gamma  54.75742
_cell_volume       223.38852
_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 0.48973 0.41756 0.43583 1.00000
  Cu2 Cu 0.91129 0.58129 0.93505 1.00000
  Cu3 Cu 0.85251 0.66592 0.62624 1.00000
  Cu4 Cu 0.51909 0.33745 0.12759 1.00000
  Cu5 Cu 0.31459 0.85746 0.82436 1.00000
  Cu6 Cu 0.17181 0.14099 0.32525 1.00000
  F1 F 0.23898 0.25819 0.04731 1.00000
  F2 F 0.49207 0.74069 0.54711 1.00000
  F3 F 0.61623 0.51980 0.97696 1.00000
  F4 F 0.13239 0.48001 0.47676 1.00000
  F5 F 0.12288 0.65960 0.80026 1.00000
  F6 F 0.59980 0.93461 0.81676 1.00000
  F7 F 0.00107 0.22280 0.71993 1.00000
  F8 F 0.78089 0.34074 0.30162 1.00000
  F9 F 0.22148 0.77996 0.21897 1.00000
  F10 F 0.53518 0.06293 0.31999 1.00000
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