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Ce7RuCl12

Alexandria ALEX

Alex-ID: agm005805115 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ce7RuCl12
Alex-ID
agm005805115
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
619.47
ų
Cell a
9.1957
Å
Cell b
9.1957
Å
Cell c
9.1957
Å
α angle
108.49
°
β angle
108.49
°
γ angle
108.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7RuCl12
Ce
7.00 · 35.0%
Ru
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-2.1707
eV/atom
Corrected total energy
-109.2727
eV
Raw total energy
-109.2727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
46.9770
Total magnetisation
10.0784
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Ce16Ru9 Ce2Cl5 Ce

Computed at

2023-07-15 18:50:37.655692

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: agm005805115).

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 agm005805115
data_agm005805115
_cell_length_a     9.19573
_cell_length_b     9.19574
_cell_length_c     9.19573
_cell_angle_alpha  108.48614
_cell_angle_beta   108.48614
_cell_angle_gamma  108.48614
_cell_volume       619.47113
_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 0.95865 0.66438 0.86724 1.00000
  Ce2 Ce 0.33562 0.13276 0.04135 1.00000
  Ce3 Ce 0.13276 0.04135 0.33562 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Ce5 Ce 0.86724 0.95865 0.66438 1.00000
  Ce6 Ce 0.66438 0.86724 0.95865 1.00000
  Ce7 Ce 0.04135 0.33562 0.13276 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.91906 0.30891 0.79007 1.00000
  Cl2 Cl 0.69109 0.20993 0.08094 1.00000
  Cl3 Cl 0.48115 0.16281 0.38508 1.00000
  Cl4 Cl 0.83719 0.61492 0.51885 1.00000
  Cl5 Cl 0.20993 0.08094 0.69109 1.00000
  Cl6 Cl 0.61492 0.51885 0.83719 1.00000
  Cl7 Cl 0.38508 0.48115 0.16281 1.00000
  Cl8 Cl 0.79007 0.91906 0.30891 1.00000
  Cl9 Cl 0.16281 0.38508 0.48115 1.00000
  Cl10 Cl 0.51885 0.83719 0.61492 1.00000
  Cl11 Cl 0.30891 0.79007 0.91906 1.00000
  Cl12 Cl 0.08094 0.69109 0.20993 1.00000
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