Ba2YHoS5
Alexandria ALEXAlex-ID: agm005152467 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_216_spg36
Ba(YS2)2 Ba(HoS2)2 BaS
2023-01-19 13:53:24.107027
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152467).
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 agm005152467
data_agm005152467
_cell_length_a 4.26705
_cell_length_b 8.92981
_cell_length_c 13.61521
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.82290
_cell_volume 503.76861
_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 0.85711 0.71422 0.79755 1.00000
Ba2 Ba 0.10332 0.20664 0.68205 1.00000
Ba3 Ba 0.14289 0.28578 0.29755 1.00000
Ba4 Ba 0.89668 0.79336 0.18205 1.00000
Y1 Y 0.53127 0.06253 0.95666 1.00000
Y2 Y 0.46873 0.93747 0.45666 1.00000
Ho1 Ho 0.78270 0.56539 0.51817 1.00000
Ho2 Ho 0.21730 0.43461 0.01817 1.00000
S1 S 0.37282 0.74563 0.99631 1.00000
S2 S 0.68392 0.36783 0.89008 1.00000
S3 S 0.49148 0.98295 0.77312 1.00000
S4 S 0.27815 0.55631 0.64973 1.00000
S5 S 0.93911 0.87822 0.56030 1.00000
S6 S 0.62718 0.25437 0.49631 1.00000
S7 S 0.31608 0.63217 0.39008 1.00000
S8 S 0.50852 0.01705 0.27312 1.00000
S9 S 0.72185 0.44369 0.14973 1.00000
S10 S 0.06089 0.12178 0.06030 1.00000
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