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CeSb3Cl5

Alexandria ALEX

Alex-ID: agm072174065 · Space group: P1 (#1)

Basic Information

Formula
CeSb3Cl5
Alex-ID
agm072174065
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
337.34
ų
Cell a
4.1466
Å
Cell b
7.8584
Å
Cell c
12.8680
Å
α angle
67.73
°
β angle
99.59
°
γ angle
68.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSb3Cl5
Ce
1.00 · 11.1%
Sb
3.00 · 33.3%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-1.4673
eV/atom
Corrected total energy
-37.7760
eV
Raw total energy
-37.7760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
5.6792
Total magnetisation
0.4504
μB

Additional Information

Prototype ID

AB3C5_1103_spg1

Decomposition

SbCl3 Sb CeCl3

Computed at

2024-09-24 05:41:50.494610

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: agm072174065).

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 agm072174065
data_agm072174065
_cell_length_a     4.14664
_cell_length_b     7.85842
_cell_length_c     12.86799
_cell_angle_alpha  67.73163
_cell_angle_beta   99.58569
_cell_angle_gamma  68.43865
_cell_volume       337.34497
_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 0.07422 0.92507 0.99839 1.00000
  Sb1 Sb 0.14738 0.70750 0.59060 1.00000
  Sb2 Sb 0.25534 0.08085 0.53187 1.00000
  Sb3 Sb 0.67639 0.08258 0.36773 1.00000
  Cl1 Cl 0.55555 0.49683 0.51774 1.00000
  Cl2 Cl 0.02672 0.85628 0.81688 1.00000
  Cl3 Cl 0.11559 0.00029 0.17845 1.00000
  Cl4 Cl 0.32685 0.20440 0.89605 1.00000
  Cl5 Cl 0.82193 0.64626 0.10227 1.00000
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