Ba2UAgS5
Alexandria ALEXAlex-ID: agm005158475 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_211_spg36
Ba5(US4)3 Ba3US6 Ag2S
2023-01-19 13:53:38.446796
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158475).
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 agm005158475
data_agm005158475
_cell_length_a 4.17795
_cell_length_b 9.32407
_cell_length_c 12.91170
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.94650
_cell_volume 490.19575
_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 0.87885 0.75770 0.81431 1.00000
Ba2 Ba 0.10672 0.21343 0.68887 1.00000
Ba3 Ba 0.12115 0.24230 0.31431 1.00000
Ba4 Ba 0.89328 0.78657 0.18887 1.00000
U1 U 0.79391 0.58783 0.51738 1.00000
U2 U 0.20609 0.41217 0.01738 1.00000
Ag1 Ag 0.56247 0.12494 0.94048 1.00000
Ag2 Ag 0.43753 0.87506 0.44048 1.00000
S1 S 0.34773 0.69546 0.00586 1.00000
S2 S 0.70242 0.40484 0.88165 1.00000
S3 S 0.49801 0.99602 0.77168 1.00000
S4 S 0.28519 0.57039 0.65127 1.00000
S5 S 0.93111 0.86222 0.55247 1.00000
S6 S 0.65227 0.30454 0.50586 1.00000
S7 S 0.29758 0.59516 0.38165 1.00000
S8 S 0.50199 0.00398 0.27168 1.00000
S9 S 0.71481 0.42961 0.15127 1.00000
S10 S 0.06889 0.13778 0.05247 1.00000
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