Ba4U3S10
Alexandria ALEXAlex-ID: agm005585682 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C10_3_spg139
Ba5(US4)3 U2S3 BaS
2023-06-09 01:58:33.282037
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005585682).
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 agm005585682
data_agm005585682
_cell_length_a 5.24825
_cell_length_b 5.24825
_cell_length_c 18.68146
_cell_angle_alpha 98.07486
_cell_angle_beta 98.07485
_cell_angle_gamma 90.00000
_cell_volume 504.30971
_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 0.56882 0.56882 0.13763 1.00000
Ba2 Ba 0.43118 0.43118 0.86237 1.00000
Ba3 Ba 0.29997 0.29997 0.59995 1.00000
Ba4 Ba 0.70003 0.70003 0.40005 1.00000
U1 U 0.14397 0.14397 0.28795 1.00000
U2 U 0.85603 0.85603 0.71205 1.00000
U3 U 0.00000 0.00000 0.00000 1.00000
S1 S 0.14107 0.64107 0.28214 1.00000
S2 S 0.07154 0.07154 0.14307 1.00000
S3 S 0.64107 0.14107 0.28214 1.00000
S4 S 0.85893 0.35893 0.71786 1.00000
S5 S 0.35893 0.85893 0.71786 1.00000
S6 S 0.92846 0.92846 0.85693 1.00000
S7 S 0.21559 0.21559 0.43117 1.00000
S8 S 0.78441 0.78441 0.56883 1.00000
S9 S 0.00000 0.50000 0.00000 1.00000
S10 S 0.50000 0.00000 0.00000 1.00000
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