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Cu3ClF2

Alexandria ALEX

Alex-ID: agm071069317 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Cu3ClF2
Alex-ID
agm071069317
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
413.86
ų
Cell a
7.4522
Å
Cell b
7.4522
Å
Cell c
7.4522
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3ClF2
Cu
12.00 · 50.0%
Cl
4.00 · 16.7%
F
8.00 · 33.3%

Energy & Stability

Energy above hull
0.2541
eV/atom
Formation energy
-0.8922
eV/atom
Corrected total energy
-87.7126
eV
Raw total energy
-87.7125
eV

Electronic Structure

Indirect band gap
0.6600
eV
Direct band gap
0.7190
eV
DOS at Fermi level
-1.2998
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4483_spg213

Decomposition

Cu7F12 Cu3Cl4 Cu

Computed at

2024-08-06 14:46:12.036126

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: agm071069317).

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 agm071069317
data_agm071069317
_cell_length_a     7.45221
_cell_length_b     7.45221
_cell_length_c     7.45221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.86176
_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 0.62500 0.17094 0.07906 1.00000
  Cu2 Cu 0.87500 0.82906 0.57906 1.00000
  Cu3 Cu 0.37500 0.67094 0.42094 1.00000
  Cu4 Cu 0.12500 0.32906 0.92094 1.00000
  Cu5 Cu 0.07906 0.62500 0.17094 1.00000
  Cu6 Cu 0.57906 0.87500 0.82906 1.00000
  Cu7 Cu 0.42094 0.37500 0.67094 1.00000
  Cu8 Cu 0.92094 0.12500 0.32906 1.00000
  Cu9 Cu 0.17094 0.07906 0.62500 1.00000
  Cu10 Cu 0.82906 0.57906 0.87500 1.00000
  Cu11 Cu 0.67094 0.42094 0.37500 1.00000
  Cu12 Cu 0.32906 0.92094 0.12500 1.00000
  Cl1 Cl 0.12500 0.12500 0.12500 1.00000
  Cl2 Cl 0.37500 0.87500 0.62500 1.00000
  Cl3 Cl 0.87500 0.62500 0.37500 1.00000
  Cl4 Cl 0.62500 0.37500 0.87500 1.00000
  F1 F 0.39922 0.39922 0.39922 1.00000
  F2 F 0.10078 0.60078 0.89922 1.00000
  F3 F 0.60078 0.89922 0.10078 1.00000
  F4 F 0.89922 0.10078 0.60078 1.00000
  F5 F 0.64922 0.14922 0.35078 1.00000
  F6 F 0.85078 0.85078 0.85078 1.00000
  F7 F 0.14922 0.35078 0.64922 1.00000
  F8 F 0.35078 0.64922 0.14922 1.00000
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