Ba2Pr(BS3)2
Alexandria ALEXAlex-ID: agm004577993 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_0_spg12
Ba7B4S13 Ba(BS2)2 Pr2S3 B
2022-06-23 06:01:49.482340
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004577993).
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 agm004577993
data_agm004577993
_cell_length_a 6.56102
_cell_length_b 6.65300
_cell_length_c 8.29093
_cell_angle_alpha 115.13036
_cell_angle_beta 90.00000
_cell_angle_gamma 119.54372
_cell_volume 274.78718
_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 0.70956 0.41913 0.20635 1.00000
Ba2 Ba 0.29044 0.58087 0.79365 1.00000
Pr1 Pr 0.50000 0.00000 0.50000 1.00000
B1 B 0.95354 0.90708 0.74497 1.00000
B2 B 0.04646 0.09292 0.25503 1.00000
S1 S 0.77319 0.54638 0.63992 1.00000
S2 S 0.19558 0.90938 0.19260 1.00000
S3 S 0.28620 0.09062 0.80740 1.00000
S4 S 0.80442 0.09062 0.80740 1.00000
S5 S 0.71380 0.90938 0.19260 1.00000
S6 S 0.22681 0.45362 0.36008 1.00000
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