CaLa2F8
Alexandria ALEXAlex-ID: agm075819971 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_943_spg8
LaF3 CaF2
2025-01-09 12:45:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm075819971).
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
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# CIF generated by HEAS from Alexandria entry agm075819971
data_agm075819971
_cell_length_a 6.69128
_cell_length_b 6.69128
_cell_length_c 5.52982
_cell_angle_alpha 70.03641
_cell_angle_beta 109.96359
_cell_angle_gamma 71.36921
_cell_volume 190.22777
_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 0.82705 0.17295 0.85807 1.00000
La1 La 0.51915 0.86431 0.35733 1.00000
La2 La 0.13569 0.48085 0.35733 1.00000
F1 F 0.82629 0.67190 0.85819 1.00000
F2 F 0.32810 0.17371 0.85819 1.00000
F3 F 0.53576 0.18577 0.46614 1.00000
F4 F 0.81423 0.46424 0.46614 1.00000
F5 F 0.84142 0.88022 0.25015 1.00000
F6 F 0.11978 0.15858 0.25015 1.00000
F7 F 0.18364 0.81636 0.05778 1.00000
F8 F 0.47002 0.52998 0.65532 1.00000
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