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Ce7SbCl12

Alexandria ALEX

Alex-ID: agm005808063 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ce7SbCl12
Alex-ID
agm005808063
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
626.48
ų
Cell a
9.3040
Å
Cell b
9.3040
Å
Cell c
9.3040
Å
α angle
109.19
°
β angle
109.19
°
γ angle
109.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7SbCl12
Ce
7.00 · 35.0%
Sb
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
-2.2004
eV/atom
Corrected total energy
-104.7135
eV
Raw total energy
-104.7135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
45.3933
Total magnetisation
10.7295
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

Ce5Sb3Cl Ce2Cl5 Ce

Computed at

2023-07-15 19:56:20.150205

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: agm005808063).

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 agm005808063
data_agm005808063
_cell_length_a     9.30402
_cell_length_b     9.30402
_cell_length_c     9.30402
_cell_angle_alpha  109.18508
_cell_angle_beta   109.18508
_cell_angle_gamma  109.18509
_cell_volume       626.48022
_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 0.93731 0.62965 0.85086 1.00000
  Ce2 Ce 0.37035 0.14914 0.06269 1.00000
  Ce3 Ce 0.14914 0.06269 0.37035 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Ce5 Ce 0.85086 0.93731 0.62965 1.00000
  Ce6 Ce 0.62965 0.85086 0.93731 1.00000
  Ce7 Ce 0.06269 0.37035 0.14914 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.92430 0.29863 0.78628 1.00000
  Cl2 Cl 0.70137 0.21372 0.07570 1.00000
  Cl3 Cl 0.48693 0.16399 0.39632 1.00000
  Cl4 Cl 0.83601 0.60368 0.51307 1.00000
  Cl5 Cl 0.21372 0.07570 0.70137 1.00000
  Cl6 Cl 0.60368 0.51307 0.83601 1.00000
  Cl7 Cl 0.39632 0.48693 0.16399 1.00000
  Cl8 Cl 0.78628 0.92430 0.29863 1.00000
  Cl9 Cl 0.16399 0.39632 0.48693 1.00000
  Cl10 Cl 0.51307 0.83601 0.60368 1.00000
  Cl11 Cl 0.29863 0.78628 0.92430 1.00000
  Cl12 Cl 0.07570 0.70137 0.21372 1.00000
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