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CeCuCl6

Alexandria ALEX

Alex-ID: agm070127374 · Space group: C2/m (#12)

Basic Information

Formula
CeCuCl6
Alex-ID
agm070127374
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.32
ų
Cell a
6.7066
Å
Cell b
6.7066
Å
Cell c
6.7588
Å
α angle
78.71
°
β angle
101.29
°
γ angle
60.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCuCl6
Ce
1.00 · 12.5%
Cu
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-1.7897
eV/atom
Corrected total energy
-31.9344
eV
Raw total energy
-31.9344
eV

Electronic Structure

Indirect band gap
0.4788
eV
Direct band gap
0.6748
eV
DOS at Fermi level
0.0625
Total magnetisation
1.0053
μB

Additional Information

Prototype ID

ABC6_2_spg12

Decomposition

CeCl4 CuCl2

Computed at

2024-12-31 02:16:03

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: agm070127374).

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 agm070127374
data_agm070127374
_cell_length_a     6.70657
_cell_length_b     6.70657
_cell_length_c     6.75878
_cell_angle_alpha  78.70769
_cell_angle_beta   101.29231
_cell_angle_gamma  60.34941
_cell_volume       243.31874
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.06813 0.64365 0.71574 1.00000
  Cl2 Cl 0.35635 0.93187 0.71574 1.00000
  Cl3 Cl 0.64365 0.06813 0.28426 1.00000
  Cl4 Cl 0.93187 0.35635 0.28426 1.00000
  Cl5 Cl 0.72493 0.27507 0.77310 1.00000
  Cl6 Cl 0.27507 0.72493 0.22690 1.00000
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