Ba2UAuS5
Alexandria ALEXAlex-ID: agm005158995 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_211_spg36
Au2S Ba5(US4)3 Ba3US6
2023-01-19 13:53:39.442780
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158995).
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 agm005158995
data_agm005158995
_cell_length_a 4.14964
_cell_length_b 9.35206
_cell_length_c 12.81869
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.81814
_cell_volume 485.06713
_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 0.88071 0.76141 0.82037 1.00000
Ba2 Ba 0.11230 0.22460 0.69357 1.00000
Ba3 Ba 0.11929 0.23859 0.32037 1.00000
Ba4 Ba 0.88770 0.77540 0.19357 1.00000
U1 U 0.79771 0.59541 0.51732 1.00000
U2 U 0.20229 0.40459 0.01732 1.00000
Au1 Au 0.56139 0.12279 0.93493 1.00000
Au2 Au 0.43861 0.87721 0.43493 1.00000
S1 S 0.34412 0.68823 0.00999 1.00000
S2 S 0.70331 0.40661 0.87959 1.00000
S3 S 0.49870 0.99740 0.76776 1.00000
S4 S 0.29082 0.58164 0.65355 1.00000
S5 S 0.93587 0.87173 0.54688 1.00000
S6 S 0.65588 0.31177 0.50999 1.00000
S7 S 0.29669 0.59339 0.37959 1.00000
S8 S 0.50130 0.00260 0.26776 1.00000
S9 S 0.70918 0.41836 0.15355 1.00000
S10 S 0.06413 0.12827 0.04688 1.00000
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