Ba2UGeS5
Alexandria ALEXAlex-ID: agm005149469 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_220_spg36
BaU2S5 Ba2GeS4 Ba5(US4)3 Ge
2023-01-19 13:53:44.918692
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149469).
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 agm005149469
data_agm005149469
_cell_length_a 4.25934
_cell_length_b 9.22795
_cell_length_c 13.26023
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.34327
_cell_volume 507.12274
_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 0.86780 0.73561 0.80613 1.00000
Ba2 Ba 0.09986 0.19973 0.67358 1.00000
Ba3 Ba 0.13220 0.26439 0.30613 1.00000
Ba4 Ba 0.90014 0.80027 0.17358 1.00000
U1 U 0.78876 0.57753 0.52282 1.00000
U2 U 0.21124 0.42247 0.02282 1.00000
Ge1 Ge 0.54468 0.08936 0.94826 1.00000
Ge2 Ge 0.45532 0.91064 0.44826 1.00000
S1 S 0.35721 0.71442 0.99400 1.00000
S2 S 0.67867 0.35733 0.89212 1.00000
S3 S 0.49550 0.99101 0.77081 1.00000
S4 S 0.27605 0.55211 0.65588 1.00000
S5 S 0.93171 0.86342 0.56036 1.00000
S6 S 0.64279 0.28558 0.49400 1.00000
S7 S 0.32133 0.64267 0.39212 1.00000
S8 S 0.50450 0.00899 0.27081 1.00000
S9 S 0.72395 0.44789 0.15588 1.00000
S10 S 0.06829 0.13658 0.06036 1.00000
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