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Cu3OF5

Alexandria ALEX

Alex-ID: agm005276472 · Space group: P1 (#1)

Basic Information

Formula
Cu3OF5
Alex-ID
agm005276472
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
204.04
ų
Cell a
4.6660
Å
Cell b
5.7534
Å
Cell c
7.6404
Å
α angle
88.30
°
β angle
89.59
°
γ angle
95.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3OF5
Cu
6.00 · 33.3%
O
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-1.5874
eV/atom
Corrected total energy
-77.6555
eV
Raw total energy
-76.2509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.7513
Total magnetisation
0.9677
μB

Additional Information

Prototype ID

AB3C5_15_spg2

Decomposition

Cu5O6 CuO2F CuF2

Computed at

2023-05-07 20:51:54.726879

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: agm005276472).

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 agm005276472
data_agm005276472
_cell_length_a     4.66604
_cell_length_b     5.75336
_cell_length_c     7.64038
_cell_angle_alpha  88.29776
_cell_angle_beta   89.59475
_cell_angle_gamma  95.56655
_cell_volume       204.04139
_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 0.02068 0.00398 0.00800 1.00000
  Cu2 Cu 0.48137 0.48497 0.99005 1.00000
  Cu3 Cu 0.98924 0.67172 0.33082 1.00000
  Cu4 Cu 0.48900 0.81484 0.67182 1.00000
  Cu5 Cu 0.48478 0.16876 0.32220 1.00000
  Cu6 Cu 0.01593 0.33844 0.66985 1.00000
  O1 O 0.30184 0.20827 0.09926 1.00000
  O2 O 0.30774 0.52834 0.77018 1.00000
  F1 F 0.80124 0.98701 0.22544 1.00000
  F2 F 0.20581 0.69115 0.11618 1.00000
  F3 F 0.28605 0.87914 0.43359 1.00000
  F4 F 0.69249 0.47099 0.22163 1.00000
  F5 F 0.77604 0.65184 0.54831 1.00000
  F6 F 0.19798 0.36831 0.44568 1.00000
  F7 F 0.71844 0.78925 0.91274 1.00000
  F8 F 0.70035 0.13289 0.56545 1.00000
  F9 F 0.81172 0.30477 0.88363 1.00000
  F10 F 0.21929 0.00533 0.78516 1.00000
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