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Cu6OF11

Alexandria ALEX

Alex-ID: agm005249541 · Space group: P1 (#1)

Basic Information

Formula
Cu6OF11
Alex-ID
agm005249541
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.49
ų
Cell a
5.6885
Å
Cell b
5.8946
Å
Cell c
7.1769
Å
α angle
73.49
°
β angle
71.63
°
γ angle
67.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6OF11
Cu
6.00 · 33.3%
O
1.00 · 5.6%
F
11.00 · 61.1%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-1.6953
eV/atom
Corrected total energy
-76.0591
eV
Raw total energy
-75.3568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
8.3073
Total magnetisation
3.0729
μB

Additional Information

Prototype ID

AB6C11_2_spg5

Decomposition

Cu5O6 CuO2F CuF2

Computed at

2023-05-07 20:02:39.404544

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: agm005249541).

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 agm005249541
data_agm005249541
_cell_length_a     5.68851
_cell_length_b     5.89459
_cell_length_c     7.17694
_cell_angle_alpha  73.48936
_cell_angle_beta   71.63189
_cell_angle_gamma  67.64269
_cell_volume       207.48881
_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 0.02463 0.99510 0.99277 1.00000
  Cu2 Cu 0.00631 0.98860 0.50054 1.00000
  Cu3 Cu 0.66337 0.66155 0.33617 1.00000
  Cu4 Cu 0.63609 0.69943 0.83248 1.00000
  Cu5 Cu 0.34314 0.32385 0.16667 1.00000
  Cu6 Cu 0.33090 0.31399 0.67636 1.00000
  O1 O 0.35386 0.98906 0.83709 1.00000
  F1 F 0.92574 0.92101 0.79173 1.00000
  F2 F 0.73600 0.77034 0.54184 1.00000
  F3 F 0.56446 0.60041 0.12108 1.00000
  F4 F 0.30361 0.67634 0.50203 1.00000
  F5 F 0.94634 0.41603 0.81961 1.00000
  F6 F 0.02578 0.60698 0.18436 1.00000
  F7 F 0.70194 0.28377 0.50290 1.00000
  F8 F 0.66478 0.04179 0.15193 1.00000
  F9 F 0.41654 0.42619 0.87817 1.00000
  F10 F 0.25352 0.22066 0.45644 1.00000
  F11 F 0.10299 0.06488 0.20784 1.00000
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