Ba2UPdS5
Alexandria ALEXAlex-ID: agm005159449 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_211_spg36
Ba5(US4)3 BaPdS2 Pd16S7 PdS
2023-01-19 13:53:13.675195
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159449).
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 agm005159449
data_agm005159449
_cell_length_a 4.07256
_cell_length_b 9.21982
_cell_length_c 12.93914
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.75950
_cell_volume 473.84489
_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 0.88227 0.76454 0.82959 1.00000
Ba2 Ba 0.11660 0.23321 0.69505 1.00000
Ba3 Ba 0.11773 0.23546 0.32959 1.00000
Ba4 Ba 0.88340 0.76679 0.19505 1.00000
U1 U 0.80454 0.60908 0.51759 1.00000
U2 U 0.19546 0.39092 0.01759 1.00000
Pd1 Pd 0.56726 0.13452 0.93305 1.00000
Pd2 Pd 0.43274 0.86548 0.43305 1.00000
S1 S 0.33937 0.67874 0.01359 1.00000
S2 S 0.70026 0.40051 0.88115 1.00000
S3 S 0.50061 0.00122 0.76959 1.00000
S4 S 0.29849 0.59699 0.65526 1.00000
S5 S 0.94651 0.89303 0.52910 1.00000
S6 S 0.66063 0.32126 0.51359 1.00000
S7 S 0.29974 0.59949 0.38115 1.00000
S8 S 0.49939 0.99878 0.26959 1.00000
S9 S 0.70151 0.40301 0.15526 1.00000
S10 S 0.05349 0.10697 0.02910 1.00000
Get direct link