Ca4PrF12
Alexandria ALEXAlex-ID: agm077101646 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_332_spg1
CaF4 PrF3 CaF2
2025-03-03 05:05:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077101646).
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 agm077101646
data_agm077101646
_cell_length_a 6.15451
_cell_length_b 7.15923
_cell_length_c 7.18088
_cell_angle_alpha 96.91907
_cell_angle_beta 115.16151
_cell_angle_gamma 115.33238
_cell_volume 240.50969
_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
Ca1 Ca 0.81135 0.99896 0.50780 1.00000
Ca2 Ca 0.57066 0.42007 0.59702 1.00000
Ca3 Ca 0.95370 0.47960 0.30855 1.00000
Ca4 Ca 0.31056 0.51691 0.99336 1.00000
Pr1 Pr 0.06611 0.93927 0.07789 1.00000
F1 F 0.94805 0.78918 0.70684 1.00000
F2 F 0.48540 0.31455 0.21319 1.00000
F3 F 0.31471 0.25164 0.75700 1.00000
F4 F 0.55525 0.68026 0.82315 1.00000
F5 F 0.93099 0.14692 0.87608 1.00000
F6 F 0.83719 0.74840 0.26484 1.00000
F7 F 0.05103 0.19944 0.32099 1.00000
F8 F 0.93034 0.54188 0.98794 1.00000
F9 F 0.42529 0.04418 0.45890 1.00000
F10 F 0.45437 0.89683 0.12694 1.00000
F11 F 0.95215 0.40057 0.60771 1.00000
F12 F 0.40168 0.62883 0.37268 1.00000
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