MgCrSF5
Alexandria ALEXAlex-ID: agm005226493 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD5_305_spg1
MgS18 CrF3 S5F MgF2
2023-05-07 05:38:35.644883
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226493).
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 agm005226493
data_agm005226493
_cell_length_a 5.96371
_cell_length_b 7.17428
_cell_length_c 8.08676
_cell_angle_alpha 108.13535
_cell_angle_beta 104.34731
_cell_angle_gamma 105.65889
_cell_volume 295.05501
_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
Mg1 Mg 0.34801 0.60491 0.86472 1.00000
Mg2 Mg 0.38187 0.13508 0.80632 1.00000
Cr1 Cr 0.11954 0.68996 0.44392 1.00000
Cr2 Cr 0.05486 0.39987 0.05222 1.00000
S1 S 0.70044 0.20326 0.43219 1.00000
S2 S 0.37201 0.05224 0.26357 1.00000
F1 F 0.95663 0.63213 0.17196 1.00000
F2 F 0.77585 0.47600 0.47724 1.00000
F3 F 0.17344 0.17653 0.95195 1.00000
F4 F 0.33094 0.78319 0.73031 1.00000
F5 F 0.71631 0.19019 0.96428 1.00000
F6 F 0.38754 0.61100 0.11277 1.00000
F7 F 0.12879 0.97750 0.55822 1.00000
F8 F 0.46875 0.39649 0.77302 1.00000
F9 F 0.14874 0.41295 0.30816 1.00000
F10 F 0.00429 0.44456 0.82201 1.00000
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