CaCe2Cl9
Alexandria ALEXAlex-ID: agm071551799 · Space group: P4_332 (#212)
Basic Information
Formula
CaCe2Cl9
Alex-ID
agm071551799
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,660.70
ų
Cell a
11.8422
Å
Cell b
11.8422
Å
Cell c
11.8422
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaCe2Cl9
Ca
4.00 · 8.3%
Ce
8.00 · 16.7%
Cl
36.00 · 75.0%
Energy & Stability
Energy above hull
0.0125
eV/atom
Formation energy
-2.5772
eV/atom
Corrected total energy
-224.3246
eV
Raw total energy
-224.3246
eV
Electronic Structure
Indirect band gap
0.0001
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.0674
Total magnetisation
4.0454
μB
Additional Information
Prototype ID
AB2C9_362_spg212
Decomposition
CaCeCl6 CeCl3
Computed at
2024-09-09 20:26:22.359031
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: agm071551799).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071551799
data_agm071551799
_cell_length_a 11.84215
_cell_length_b 11.84215
_cell_length_c 11.84215
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1660.70282
_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
Ca1 Ca 0.12500 0.12500 0.12500 1.00000
Ca2 Ca 0.37500 0.87500 0.62500 1.00000
Ca3 Ca 0.87500 0.62500 0.37500 1.00000
Ca4 Ca 0.62500 0.37500 0.87500 1.00000
Ce1 Ce 0.76469 0.76469 0.76469 1.00000
Ce2 Ce 0.73531 0.23531 0.26469 1.00000
Ce3 Ce 0.23531 0.26469 0.73531 1.00000
Ce4 Ce 0.26469 0.73531 0.23531 1.00000
Ce5 Ce 0.01469 0.51469 0.98531 1.00000
Ce6 Ce 0.48531 0.48531 0.48531 1.00000
Ce7 Ce 0.51469 0.98531 0.01469 1.00000
Ce8 Ce 0.98531 0.01469 0.51469 1.00000
Cl1 Cl 0.62500 0.03759 0.21241 1.00000
Cl2 Cl 0.87500 0.96241 0.71241 1.00000
Cl3 Cl 0.37500 0.53759 0.28759 1.00000
Cl4 Cl 0.12500 0.46241 0.78759 1.00000
Cl5 Cl 0.21241 0.62500 0.03759 1.00000
Cl6 Cl 0.71241 0.87500 0.96241 1.00000
Cl7 Cl 0.28759 0.37500 0.53759 1.00000
Cl8 Cl 0.78759 0.12500 0.46241 1.00000
Cl9 Cl 0.03759 0.21241 0.62500 1.00000
Cl10 Cl 0.96241 0.71241 0.87500 1.00000
Cl11 Cl 0.53759 0.28759 0.37500 1.00000
Cl12 Cl 0.46241 0.78759 0.12500 1.00000
Cl13 Cl 0.89159 0.14215 0.13340 1.00000
Cl14 Cl 0.60841 0.85785 0.63340 1.00000
Cl15 Cl 0.10841 0.64215 0.36660 1.00000
Cl16 Cl 0.39159 0.35785 0.86660 1.00000
Cl17 Cl 0.13340 0.89159 0.14215 1.00000
Cl18 Cl 0.63340 0.60841 0.85785 1.00000
Cl19 Cl 0.36660 0.10841 0.64215 1.00000
Cl20 Cl 0.86660 0.39159 0.35785 1.00000
Cl21 Cl 0.14215 0.13340 0.89159 1.00000
Cl22 Cl 0.85785 0.63340 0.60841 1.00000
Cl23 Cl 0.64215 0.36660 0.10841 1.00000
Cl24 Cl 0.35785 0.86660 0.39159 1.00000
Cl25 Cl 0.39215 0.64159 0.61660 1.00000
Cl26 Cl 0.10785 0.35841 0.11660 1.00000
Cl27 Cl 0.89215 0.85841 0.38340 1.00000
Cl28 Cl 0.60785 0.14159 0.88340 1.00000
Cl29 Cl 0.14159 0.88340 0.60785 1.00000
Cl30 Cl 0.85841 0.38340 0.89215 1.00000
Cl31 Cl 0.35841 0.11660 0.10785 1.00000
Cl32 Cl 0.64159 0.61660 0.39215 1.00000
Cl33 Cl 0.38340 0.89215 0.85841 1.00000
Cl34 Cl 0.88340 0.60785 0.14159 1.00000
Cl35 Cl 0.61660 0.39215 0.64159 1.00000
Cl36 Cl 0.11660 0.10785 0.35841 1.00000
