Ca2YbF7
Alexandria ALEXAlex-ID: agm002149093 · Space group: P3m1 (#156)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_22_spg156
YbF3 CaF2
2018-06-05 18:47:59
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002149093).
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 agm002149093
data_agm002149093
_cell_length_a 3.98300
_cell_length_b 3.98337
_cell_length_c 9.23836
_cell_angle_alpha 90.00519
_cell_angle_beta 90.00468
_cell_angle_gamma 60.00868
_cell_volume 126.94756
_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 0.68031 0.67596 0.69444 1.00000
Ca2 Ca 0.34711 0.34265 0.35110 1.00000
Yb1 Yb 0.01381 0.00976 0.00170 1.00000
F1 F 0.34684 0.34271 0.59930 1.00000
F2 F 0.34693 0.34301 0.87124 1.00000
F3 F 0.01355 0.00947 0.75055 1.00000
F4 F 0.01370 0.00957 0.25768 1.00000
F5 F 0.68028 0.67614 0.43095 1.00000
F6 F 0.68040 0.67645 0.96394 1.00000
F7 F 0.34712 0.34323 0.09562 1.00000
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