Cs3Mg2H2F5
Alexandria ALEXAlex-ID: agm078024463 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D5_6_spg12
Cs3MgH5 Cs4Mg3F10 Cs4Mg3H10
2025-01-09 14:47:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078024463).
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 agm078024463
data_agm078024463
_cell_length_a 12.17328
_cell_length_b 12.17328
_cell_length_c 12.17328
_cell_angle_alpha 159.77171
_cell_angle_beta 159.77171
_cell_angle_gamma 28.75976
_cell_volume 215.55410
_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 0.18304 0.18304 0.00000 1.00000
Cs2 Cs 0.81696 0.81696 0.00000 1.00000
Cs3 Cs 0.00000 0.00000 0.00000 1.00000
Mg1 Mg 0.41061 0.41061 0.00000 1.00000
Mg2 Mg 0.58939 0.58939 0.00000 1.00000
H1 H 0.32751 0.32751 0.00000 1.00000
H2 H 0.67249 0.67249 0.00000 1.00000
F1 F 0.59052 0.09052 0.50000 1.00000
F2 F 0.40948 0.90948 0.50000 1.00000
F3 F 0.09052 0.59052 0.50000 1.00000
F4 F 0.90948 0.40948 0.50000 1.00000
F5 F 0.50000 0.50000 0.00000 1.00000
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