Ce2PmS3
Alexandria ALEXAlex-ID: agm034665668 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Ce3PmS4 CePm4S5
2024-12-04 14:36:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034665668).
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 agm034665668
data_agm034665668
_cell_length_a 13.36605
_cell_length_b 12.74261
_cell_length_c 6.97658
_cell_angle_alpha 79.50198
_cell_angle_beta 69.61911
_cell_angle_gamma 30.87891
_cell_volume 554.58636
_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 0.00010 0.00010 0.49990 1.00000
Ce2 Ce 0.41649 0.41649 0.58351 1.00000
Ce3 Ce 0.83351 0.83351 0.66649 1.00000
Ce4 Ce 0.24990 0.24990 0.75010 1.00000
Ce5 Ce 0.75010 0.75010 0.24990 1.00000
Ce6 Ce 0.66649 0.66649 0.83351 1.00000
Ce7 Ce 0.58351 0.58351 0.41649 1.00000
Ce8 Ce 0.49990 0.49990 0.00010 1.00000
Pm1 Pm 0.91661 0.91661 0.08339 1.00000
Pm2 Pm 0.33339 0.33339 0.16661 1.00000
Pm3 Pm 0.16661 0.16661 0.33339 1.00000
Pm4 Pm 0.08339 0.08339 0.91661 1.00000
S1 S 0.66674 0.16676 0.83320 1.00000
S2 S 0.16676 0.66674 0.33330 1.00000
S3 S 0.58326 0.08324 0.41680 1.00000
S4 S 0.08324 0.58326 0.91670 1.00000
S5 S 0.49990 0.00010 0.00010 1.00000
S6 S 0.00010 0.49990 0.49990 1.00000
S7 S 0.91670 0.41680 0.08324 1.00000
S8 S 0.41680 0.91670 0.58326 1.00000
S9 S 0.33330 0.83320 0.16676 1.00000
S10 S 0.83320 0.33330 0.66674 1.00000
S11 S 0.75010 0.24990 0.24990 1.00000
S12 S 0.24990 0.75010 0.75010 1.00000
