Pa6BS5
Alexandria ALEXAlex-ID: agm006137147 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_8_spg12
PaB2 Pa PaS
2023-08-19 07:22:20.020586
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006137147).
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 agm006137147
data_agm006137147
_cell_length_a 6.60732
_cell_length_b 6.85208
_cell_length_c 6.72671
_cell_angle_alpha 59.38153
_cell_angle_beta 80.32053
_cell_angle_gamma 70.72396
_cell_volume 247.39116
_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
B1 B 0.00000 0.00000 0.00000 1.00000
Pa1 Pa 0.75860 0.07991 0.32038 1.00000
Pa2 Pa 0.24140 0.59971 0.32038 1.00000
Pa3 Pa 0.24182 0.23807 0.00000 1.00000
Pa4 Pa 0.75818 0.76193 1.00000 1.00000
Pa5 Pa 0.75860 0.40029 0.67962 1.00000
Pa6 Pa 0.24140 0.92009 0.67962 1.00000
S1 S 0.50000 0.17096 0.65808 1.00000
S2 S 0.00000 0.33394 0.33212 1.00000
S3 S 0.50000 0.50000 0.00000 1.00000
S4 S 1.00000 0.66606 0.66788 1.00000
S5 S 0.50000 0.82904 0.34192 1.00000
Get direct link