LaCe4S5O4
Alexandria ALEXAlex-ID: agm021108962 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4D5_1_spg139
CeSO La2Ce2S3O4 La2CeS5 Ce4S3O4
2024-12-29 00:04:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021108962).
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
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# CIF generated by HEAS from Alexandria entry agm021108962
data_agm021108962
_cell_length_a 3.94424
_cell_length_b 3.94424
_cell_length_c 17.64804
_cell_angle_alpha 83.63662
_cell_angle_beta 96.36338
_cell_angle_gamma 90.00053
_cell_volume 271.15732
_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
La1 La 0.49823 0.50177 0.00000 1.00000
Ce1 Ce 0.30632 0.69368 0.61411 1.00000
Ce2 Ce 0.69496 0.30504 0.38583 1.00000
Ce3 Ce 0.12274 0.87726 0.23985 1.00000
Ce4 Ce 0.87849 0.12151 0.76007 1.00000
S1 S 0.77608 0.22392 0.55211 1.00000
S2 S 0.41625 0.58375 0.83580 1.00000
S3 S 0.22527 0.77473 0.44789 1.00000
S4 S 0.58445 0.41555 0.16426 1.00000
S5 S 0.99864 0.00136 0.00044 1.00000
O1 O 0.15689 0.34311 0.30907 1.00000
O2 O 0.65689 0.84311 0.30907 1.00000
O3 O 0.84431 0.65565 0.69092 1.00000
O4 O 0.34435 0.15569 0.69092 1.00000
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