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Cu4Cl2OF

Alexandria ALEX

Alex-ID: agm004852284 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Cu4Cl2OF
Alex-ID
agm004852284
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
263.76
ų
Cell a
6.1478
Å
Cell b
5.9426
Å
Cell c
7.2195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Cl2OF
Cu
8.00 · 50.0%
Cl
4.00 · 25.0%
O
2.00 · 12.5%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
-0.8193
eV/atom
Corrected total energy
-64.1609
eV
Raw total energy
-62.7564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
10.4027
Total magnetisation
2.0073
μB

Additional Information

Prototype ID

ABC2D4_662_spg31

Decomposition

Cu7F12 CuO Cu3Cl4 Cu

Computed at

2022-07-19 06:07:38.817727

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: agm004852284).

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 agm004852284
data_agm004852284
_cell_length_a     6.14783
_cell_length_b     5.94265
_cell_length_c     7.21948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.75909
_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 0.32391 0.05577 0.00000 1.00000
  Cu2 Cu 0.82391 0.94423 0.50000 1.00000
  Cu3 Cu 0.33368 0.05685 0.50000 1.00000
  Cu4 Cu 0.83368 0.94315 0.00000 1.00000
  Cu5 Cu 0.36660 0.68100 0.68494 1.00000
  Cu6 Cu 0.86660 0.31900 0.18494 1.00000
  Cu7 Cu 0.86660 0.31900 0.81506 1.00000
  Cu8 Cu 0.36660 0.68100 0.31506 1.00000
  Cl1 Cl 0.51079 0.32574 0.25295 1.00000
  Cl2 Cl 0.51079 0.32574 0.74705 1.00000
  Cl3 Cl 0.01079 0.67426 0.75295 1.00000
  Cl4 Cl 0.01079 0.67426 0.24705 1.00000
  O1 O 0.54424 0.83053 0.50000 1.00000
  O2 O 0.04424 0.16947 0.00000 1.00000
  F1 F 0.04334 0.17832 0.50000 1.00000
  F2 F 0.54334 0.82168 0.00000 1.00000
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