BaPrGa3S6O
Alexandria ALEXAlex-ID: agm010959046 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E6_13_spg4
Pr2SO2 Ba(GaS2)2 Ga2S3
2024-04-14 13:19:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010959046).
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 agm010959046
data_agm010959046
_cell_length_a 9.55415
_cell_length_b 6.21884
_cell_length_c 9.62472
_cell_angle_alpha 89.22149
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 571.80642
_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 0.33496 0.48902 0.90286 1.00000
Ba2 Ba 0.83496 0.51098 0.09714 1.00000
Pr1 Pr 0.64933 0.47898 0.59325 1.00000
Pr2 Pr 0.14933 0.52102 0.40675 1.00000
Ga1 Ga 0.49865 0.99901 0.25155 1.00000
Ga2 Ga 0.99865 0.00099 0.74845 1.00000
Ga3 Ga 0.12806 0.94367 0.14236 1.00000
Ga4 Ga 0.62806 0.05633 0.85764 1.00000
Ga5 Ga 0.87760 0.93547 0.39401 1.00000
Ga6 Ga 0.37760 0.06453 0.60599 1.00000
S1 S 0.13480 0.29910 0.14348 1.00000
S2 S 0.63480 0.70090 0.85652 1.00000
S3 S 0.86679 0.29369 0.40571 1.00000
S4 S 0.36679 0.70631 0.59429 1.00000
S5 S 0.16886 0.22981 0.66348 1.00000
S6 S 0.66886 0.77019 0.33652 1.00000
S7 S 0.82974 0.24493 0.80268 1.00000
S8 S 0.32974 0.75507 0.19732 1.00000
S9 S 0.06499 0.79142 0.93329 1.00000
S10 S 0.56499 0.20858 0.06671 1.00000
S11 S 0.93371 0.74054 0.59323 1.00000
S12 S 0.43371 0.25946 0.40677 1.00000
O1 O 0.51250 0.20181 0.72253 1.00000
O2 O 0.01250 0.79819 0.27747 1.00000
