CaCe2Sb3
Alexandria ALEXAlex-ID: agm034708577 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
CaCe2Sb3
2024-12-16 07:30:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034708577).
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
@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…
# CIF generated by HEAS from Alexandria entry agm034708577
data_agm034708577
_cell_length_a 14.98228
_cell_length_b 14.28551
_cell_length_c 7.81801
_cell_angle_alpha 79.49409
_cell_angle_beta 69.63743
_cell_angle_gamma 30.86848
_cell_volume 780.96794
_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 0.91686 0.91686 0.08314 1.00000
Ca2 Ca 0.33314 0.33314 0.16686 1.00000
Ca3 Ca 0.16686 0.16686 0.33314 1.00000
Ca4 Ca 0.08314 0.08314 0.91686 1.00000
Ce1 Ce 0.00107 0.00107 0.49893 1.00000
Ce2 Ce 0.41607 0.41607 0.58393 1.00000
Ce3 Ce 0.83393 0.83393 0.66607 1.00000
Ce4 Ce 0.24893 0.24893 0.75107 1.00000
Ce5 Ce 0.75107 0.75107 0.24893 1.00000
Ce6 Ce 0.66607 0.66607 0.83393 1.00000
Ce7 Ce 0.58393 0.58393 0.41607 1.00000
Ce8 Ce 0.49893 0.49893 0.00107 1.00000
Sb1 Sb 0.66841 0.16757 0.82527 1.00000
Sb2 Sb 0.16757 0.66841 0.33876 1.00000
Sb3 Sb 0.58159 0.08243 0.42473 1.00000
Sb4 Sb 0.08243 0.58159 0.91124 1.00000
Sb5 Sb 0.50630 0.99370 0.99370 1.00000
Sb6 Sb 0.99370 0.50630 0.50630 1.00000
Sb7 Sb 0.91124 0.42473 0.08243 1.00000
Sb8 Sb 0.42473 0.91124 0.58159 1.00000
Sb9 Sb 0.33876 0.82527 0.16757 1.00000
Sb10 Sb 0.82527 0.33876 0.66841 1.00000
Sb11 Sb 0.74370 0.25630 0.25630 1.00000
Sb12 Sb 0.25630 0.74370 0.74370 1.00000
