Pr8Ga6S
Alexandria ALEXAlex-ID: agm072933665 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_0_spg148
Pr5Ga3 Pr4GaS3 PrGa
2024-10-07 09:17:24.066014
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072933665).
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
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# CIF generated by HEAS from Alexandria entry agm072933665
data_agm072933665
_cell_length_a 7.92050
_cell_length_b 7.92050
_cell_length_c 7.92050
_cell_angle_alpha 72.81753
_cell_angle_beta 72.81753
_cell_angle_gamma 72.81753
_cell_volume 441.57329
_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
Pr1 Pr 0.68293 0.68293 0.68293 1.00000
Pr2 Pr 0.31707 0.31707 0.31707 1.00000
Pr3 Pr 0.15855 0.66216 0.89101 1.00000
Pr4 Pr 0.66216 0.89101 0.15855 1.00000
Pr5 Pr 0.89101 0.15855 0.66216 1.00000
Pr6 Pr 0.84145 0.33784 0.10899 1.00000
Pr7 Pr 0.33784 0.10899 0.84145 1.00000
Pr8 Pr 0.10899 0.84145 0.33784 1.00000
Ga1 Ga 0.92879 0.53231 0.34678 1.00000
Ga2 Ga 0.53231 0.34678 0.92879 1.00000
Ga3 Ga 0.34678 0.92879 0.53231 1.00000
Ga4 Ga 0.07121 0.46769 0.65322 1.00000
Ga5 Ga 0.46769 0.65322 0.07121 1.00000
Ga6 Ga 0.65322 0.07121 0.46769 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
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