Cs2ErPb3F12
Alexandria ALEXAlex-ID: agm004498331 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_24_spg166
Cs2PbF6 Cs3ErF6 CsEr2F7 PbF2
2022-06-19 10:36:50.009174
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004498331).
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 agm004498331
data_agm004498331
_cell_length_a 8.60147
_cell_length_b 8.60147
_cell_length_c 8.60147
_cell_angle_alpha 59.34524
_cell_angle_beta 59.34524
_cell_angle_gamma 59.34524
_cell_volume 443.28354
_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
Cs1 Cs 0.60728 0.60728 0.60728 1.00000
Cs2 Cs 0.39272 0.39272 0.39272 1.00000
Er1 Er 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.50000 0.00000 0.00000 1.00000
Pb2 Pb 0.00000 0.50000 0.00000 1.00000
Pb3 Pb 0.00000 0.00000 0.50000 1.00000
F1 F 0.33787 0.33787 0.91764 1.00000
F2 F 0.93711 0.93711 0.29910 1.00000
F3 F 0.29910 0.93711 0.93711 1.00000
F4 F 0.91764 0.33787 0.33787 1.00000
F5 F 0.93711 0.29910 0.93711 1.00000
F6 F 0.33787 0.91764 0.33787 1.00000
F7 F 0.66213 0.66213 0.08236 1.00000
F8 F 0.06289 0.06289 0.70090 1.00000
F9 F 0.70090 0.06289 0.06289 1.00000
F10 F 0.08236 0.66213 0.66213 1.00000
F11 F 0.06289 0.70090 0.06289 1.00000
F12 F 0.66213 0.08236 0.66213 1.00000
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