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CeCu2F6

Alexandria ALEX

Alex-ID: agm005707732 · Space group: C2/m (#12)

Basic Information

Formula
CeCu2F6
Alex-ID
agm005707732
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.94
ų
Cell a
4.1144
Å
Cell b
4.2035
Å
Cell c
9.5450
Å
α angle
89.18
°
β angle
90.00
°
γ angle
119.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCu2F6
Ce
1.00 · 11.1%
Cu
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-2.8024
eV/atom
Corrected total energy
-47.9986
eV
Raw total energy
-47.9986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
6.4099
Total magnetisation
1.3857
μB

Additional Information

Prototype ID

AB2C6_2284_spg12

Decomposition

Cu7F12 Ce4F15 Cu

Computed at

2023-07-07 03:21:06.662158

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: agm005707732).

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 agm005707732
data_agm005707732
_cell_length_a     4.11444
_cell_length_b     4.20347
_cell_length_c     9.54502
_cell_angle_alpha  89.17667
_cell_angle_beta   90.00003
_cell_angle_gamma  119.30182
_cell_volume       143.93932
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.85045 0.70090 0.90910 1.00000
  Cu2 Cu 0.14955 0.29910 0.09090 1.00000
  F1 F 0.31712 0.63423 0.92404 1.00000
  F2 F 0.68288 0.36577 0.07596 1.00000
  F3 F 0.01747 0.03493 0.26901 1.00000
  F4 F 0.66491 0.32981 0.54231 1.00000
  F5 F 0.98253 0.96507 0.73099 1.00000
  F6 F 0.33509 0.67019 0.45769 1.00000
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