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Cs2CaCeCl6

Alexandria ALEX

Alex-ID: agm004940482 · Space group: Fm-3m (#225)

Basic Information

Formula
Cs2CaCeCl6
Alex-ID
agm004940482
Elements
4
Sites
20
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
695.41
ų
Cell a
7.8949
Å
Cell b
7.8903
Å
Cell c
11.1636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CaCeCl6
Cs
4.00 · 20.0%
Ca
2.00 · 10.0%
Ce
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-2.4228
eV/atom
Corrected total energy
-82.7994
eV
Raw total energy
-82.7994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
24.8586
Total magnetisation
3.9374
μB

Additional Information

Prototype ID

ABC2D6_260_spg225

Decomposition

Ce2Cl5 CsCaCl3 Cs2CeCl5 Ce

Computed at

2022-07-21 23:37:50.140107

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: agm004940482).

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 agm004940482
data_agm004940482
_cell_length_a     7.89487
_cell_length_b     7.89026
_cell_length_c     11.16357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       695.40759
_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 0.50000 0.75029 0.24978 1.00000
  Cs2 Cs 0.00000 0.24971 0.74978 1.00000
  Cs3 Cs 0.50000 0.75029 0.75022 1.00000
  Cs4 Cs 0.00000 0.24971 0.25022 1.00000
  Ca1 Ca 0.50000 0.24884 0.50000 1.00000
  Ca2 Ca 0.00000 0.75116 0.00000 1.00000
  Ce1 Ce 0.00000 0.74870 0.50000 1.00000
  Ce2 Ce 0.50000 0.25130 0.00000 1.00000
  Cl1 Cl 0.50000 0.25015 0.25498 1.00000
  Cl2 Cl 0.50000 0.25015 0.74502 1.00000
  Cl3 Cl 0.00000 0.74985 0.24502 1.00000
  Cl4 Cl 0.00000 0.74985 0.75498 1.00000
  Cl5 Cl 0.25507 0.00366 0.50000 1.00000
  Cl6 Cl 0.74493 0.00366 0.50000 1.00000
  Cl7 Cl 0.25472 0.49355 0.50000 1.00000
  Cl8 Cl 0.74528 0.49355 0.50000 1.00000
  Cl9 Cl 0.75472 0.50645 0.00000 1.00000
  Cl10 Cl 0.24528 0.50645 0.00000 1.00000
  Cl11 Cl 0.24493 0.99634 0.00000 1.00000
  Cl12 Cl 0.75507 0.99634 0.00000 1.00000
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