GdSO4F
Alexandria ALEXAlex-ID: agm005264596 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_205_spg62
GdSO4F
2022-12-13 01:29:05.746054
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264596).
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 agm005264596
data_agm005264596
_cell_length_a 6.50129
_cell_length_b 7.08782
_cell_length_c 8.52424
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 392.79653
_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
Gd1 Gd 0.65094 0.75000 0.05471 1.00000
Gd2 Gd 0.15094 0.25000 0.44529 1.00000
Gd3 Gd 0.34906 0.25000 0.94529 1.00000
Gd4 Gd 0.84906 0.75000 0.55471 1.00000
S1 S 0.18635 0.75000 0.90841 1.00000
S2 S 0.68635 0.25000 0.59159 1.00000
S3 S 0.31365 0.75000 0.40841 1.00000
S4 S 0.81365 0.25000 0.09159 1.00000
O1 O 0.01306 0.75000 0.01844 1.00000
O2 O 0.51306 0.25000 0.48156 1.00000
O3 O 0.98694 0.25000 0.98156 1.00000
O4 O 0.48694 0.75000 0.51844 1.00000
O5 O 0.67485 0.08355 0.05986 1.00000
O6 O 0.17485 0.91645 0.44014 1.00000
O7 O 0.32515 0.58355 0.94014 1.00000
O8 O 0.82515 0.41645 0.55986 1.00000
O9 O 0.12059 0.75000 0.74430 1.00000
O10 O 0.17485 0.58355 0.44014 1.00000
O11 O 0.87941 0.25000 0.25570 1.00000
O12 O 0.37941 0.75000 0.24430 1.00000
O13 O 0.82515 0.08355 0.55986 1.00000
O14 O 0.67485 0.41645 0.05986 1.00000
O15 O 0.62059 0.25000 0.75570 1.00000
O16 O 0.32515 0.91645 0.94014 1.00000
F1 F 0.70138 0.75000 0.79411 1.00000
F2 F 0.29862 0.25000 0.20589 1.00000
F3 F 0.79862 0.75000 0.29411 1.00000
F4 F 0.20138 0.25000 0.70589 1.00000
