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CsCe4Cl12

Alexandria ALEX

Alex-ID: agm006009752 · Space group: Im-3 (#204)

Basic Information

Formula
CsCe4Cl12
Alex-ID
agm006009752
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
639.43
ų
Cell a
9.4002
Å
Cell b
9.4002
Å
Cell c
9.4002
Å
α angle
109.41
°
β angle
109.55
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCe4Cl12
Cs
1.00 · 5.9%
Ce
4.00 · 23.5%
Cl
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-2.5694
eV/atom
Corrected total energy
-83.3171
eV
Raw total energy
-83.3171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
35.6247
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB4C12_76_spg229

Decomposition

CsCe2Cl7 Ce2Cl5

Computed at

2023-08-07 18:30:23.752573

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: agm006009752).

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 agm006009752
data_agm006009752
_cell_length_a     9.40022
_cell_length_b     9.40023
_cell_length_c     9.40023
_cell_angle_alpha  109.41401
_cell_angle_beta   109.55265
_cell_angle_gamma  109.44703
_cell_volume       639.42883
_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
  Cs1 Cs 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.28743 0.69221 0.97964 1.00000
  Cl2 Cl 0.09375 0.78550 0.30825 1.00000
  Cl3 Cl 0.47725 0.78550 0.69175 1.00000
  Cl4 Cl 0.19017 0.97615 0.78598 1.00000
  Cl5 Cl 0.80983 0.59581 0.78598 1.00000
  Cl6 Cl 0.28743 0.30779 0.59522 1.00000
  Cl7 Cl 0.71257 0.69221 0.40478 1.00000
  Cl8 Cl 0.80983 0.02385 0.21402 1.00000
  Cl9 Cl 0.19017 0.40419 0.21402 1.00000
  Cl10 Cl 0.52275 0.21450 0.30825 1.00000
  Cl11 Cl 0.90625 0.21450 0.69175 1.00000
  Cl12 Cl 0.71257 0.30779 0.02036 1.00000
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