KPrMgF6
Alexandria ALEXAlex-ID: agm005072452 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_294_spg74
KMgF3 PrF3
2022-08-07 05:03:39.924398
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005072452).
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 agm005072452
data_agm005072452
_cell_length_a 7.85187
_cell_length_b 7.30951
_cell_length_c 7.40096
_cell_angle_alpha 119.59210
_cell_angle_beta 122.03677
_cell_angle_gamma 90.00000
_cell_volume 292.67207
_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
K1 K 0.82763 0.57763 0.65527 1.00000
K2 K 0.17237 0.42237 0.34473 1.00000
Pr1 Pr 0.50000 0.00000 0.50000 1.00000
Pr2 Pr 0.00000 0.00000 0.50000 1.00000
Mg1 Mg 0.50000 0.50000 0.00000 1.00000
Mg2 Mg 0.50000 0.00000 0.00000 1.00000
F1 F 0.58217 0.83217 0.16435 1.00000
F2 F 0.87486 0.12486 0.74971 1.00000
F3 F 0.81721 0.16144 0.26766 1.00000
F4 F 0.45045 0.60622 0.26766 1.00000
F5 F 0.45045 0.16144 0.26766 1.00000
F6 F 0.81721 0.60622 0.26766 1.00000
F7 F 0.41783 0.16783 0.83565 1.00000
F8 F 0.12514 0.87514 0.25029 1.00000
F9 F 0.18279 0.83856 0.73234 1.00000
F10 F 0.54955 0.39378 0.73234 1.00000
F11 F 0.54955 0.83856 0.73234 1.00000
F12 F 0.18279 0.39378 0.73234 1.00000
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