BaCe(PaS4)2
Alexandria ALEXAlex-ID: agm004913367 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_198_spg10
Ce4PaS10 Ba(PaS3)2 Ba5(PaS4)3 CeS3
2023-01-09 09:24:22.364528
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004913367).
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 agm004913367
data_agm004913367
_cell_length_a 6.44799
_cell_length_b 6.38162
_cell_length_c 8.48430
_cell_angle_alpha 90.00822
_cell_angle_beta 90.00508
_cell_angle_gamma 87.83754
_cell_volume 348.86878
_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
Ba1 Ba 0.00000 0.00000 0.50000 1.00000
Ce1 Ce 0.00000 0.00000 0.00000 1.00000
Pa1 Pa 0.49997 0.50002 0.75263 1.00000
Pa2 Pa 0.50003 0.49998 0.24737 1.00000
S1 S 0.16544 0.74059 0.21936 1.00000
S2 S 0.65424 0.71647 0.00003 1.00000
S3 S 0.83472 0.25950 0.21941 1.00000
S4 S 0.83456 0.25941 0.78064 1.00000
S5 S 0.34576 0.28353 0.99997 1.00000
S6 S 0.16528 0.74050 0.78059 1.00000
S7 S 0.61649 0.71524 0.50003 1.00000
S8 S 0.38351 0.28476 0.49997 1.00000
Get direct link