Ce2Cu(I2Cl)3
Alexandria ALEXAlex-ID: agm071535243 · Space group: P4_332 (#212)
Basic Information
Formula
Ce2Cu(I2Cl)3
Alex-ID
agm071535243
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,007.09
ų
Cell a
12.6141
Å
Cell b
12.6141
Å
Cell c
12.6141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ce2Cu(I2Cl)3
Ce
8.00 · 16.7%
Cu
4.00 · 8.3%
I
24.00 · 50.0%
Cl
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0495
eV/atom
Formation energy
-1.3316
eV/atom
Corrected total energy
-180.2786
eV
Raw total energy
-180.2786
eV
Electronic Structure
Indirect band gap
0.1185
eV
Direct band gap
0.1218
eV
DOS at Fermi level
45.4688
Total magnetisation
-0.2145
μB
Additional Information
Prototype ID
AB2C3D6_637_spg212
Decomposition
CeI4 Cu3I4 CeCl3 I
Computed at
2024-09-11 22:55:03.229125
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: agm071535243).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071535243
data_agm071535243
_cell_length_a 12.61408
_cell_length_b 12.61408
_cell_length_c 12.61408
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2007.09177
_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 0.28494 0.28494 0.28494 1.00000
Ce2 Ce 0.21506 0.71506 0.78494 1.00000
Ce3 Ce 0.71506 0.78494 0.21506 1.00000
Ce4 Ce 0.78494 0.21506 0.71506 1.00000
Ce5 Ce 0.53494 0.03494 0.46506 1.00000
Ce6 Ce 0.96506 0.96506 0.96506 1.00000
Ce7 Ce 0.03494 0.46506 0.53494 1.00000
Ce8 Ce 0.46506 0.53494 0.03494 1.00000
Cu1 Cu 0.12500 0.12500 0.12500 1.00000
Cu2 Cu 0.37500 0.87500 0.62500 1.00000
Cu3 Cu 0.87500 0.62500 0.37500 1.00000
Cu4 Cu 0.62500 0.37500 0.87500 1.00000
I1 I 0.12574 0.12101 0.34930 1.00000
I2 I 0.37426 0.87899 0.84930 1.00000
I3 I 0.87426 0.62101 0.15070 1.00000
I4 I 0.62574 0.37899 0.65070 1.00000
I5 I 0.34930 0.12574 0.12101 1.00000
I6 I 0.84930 0.37426 0.87899 1.00000
I7 I 0.15070 0.87426 0.62101 1.00000
I8 I 0.65070 0.62574 0.37899 1.00000
I9 I 0.12101 0.34930 0.12574 1.00000
I10 I 0.87899 0.84930 0.37426 1.00000
I11 I 0.62101 0.15070 0.87426 1.00000
I12 I 0.37899 0.65070 0.62574 1.00000
I13 I 0.37101 0.87574 0.40070 1.00000
I14 I 0.12899 0.12426 0.90070 1.00000
I15 I 0.87101 0.62426 0.59930 1.00000
I16 I 0.62899 0.37574 0.09930 1.00000
I17 I 0.37574 0.09930 0.62899 1.00000
I18 I 0.62426 0.59930 0.87101 1.00000
I19 I 0.12426 0.90070 0.12899 1.00000
I20 I 0.87574 0.40070 0.37101 1.00000
I21 I 0.59930 0.87101 0.62426 1.00000
I22 I 0.09930 0.62899 0.37574 1.00000
I23 I 0.40070 0.37101 0.87574 1.00000
I24 I 0.90070 0.12899 0.12426 1.00000
Cl1 Cl 0.12500 0.52235 0.72765 1.00000
Cl2 Cl 0.37500 0.47765 0.22765 1.00000
Cl3 Cl 0.87500 0.02235 0.77235 1.00000
Cl4 Cl 0.62500 0.97765 0.27235 1.00000
Cl5 Cl 0.72765 0.12500 0.52235 1.00000
Cl6 Cl 0.22765 0.37500 0.47765 1.00000
Cl7 Cl 0.77235 0.87500 0.02235 1.00000
Cl8 Cl 0.27235 0.62500 0.97765 1.00000
Cl9 Cl 0.52235 0.72765 0.12500 1.00000
Cl10 Cl 0.47765 0.22765 0.37500 1.00000
Cl11 Cl 0.02235 0.77235 0.87500 1.00000
Cl12 Cl 0.97765 0.27235 0.62500 1.00000
