Cs3Mo(OF)3
Alexandria ALEXAlex-ID: agm002228513 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D3_0_spg146
Cs3Mo(OF)3
2018-07-12 23:34:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002228513).
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 agm002228513
data_agm002228513
_cell_length_a 6.86308
_cell_length_b 6.86256
_cell_length_c 6.82502
_cell_angle_alpha 59.80406
_cell_angle_beta 59.80013
_cell_angle_gamma 59.97895
_cell_volume 226.57929
_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 0.75091 0.75075 0.74745 1.00000
Cs2 Cs 0.49218 0.49213 0.52357 1.00000
Cs3 Cs 0.24728 0.24723 0.25835 1.00000
Mo1 Mo 0.00121 0.00131 0.99615 1.00000
O1 O 0.12541 0.78628 0.85288 1.00000
O2 O 0.78579 0.23527 0.85327 1.00000
O3 O 0.23511 0.12583 0.85239 1.00000
F1 F 0.84518 0.16348 0.26442 1.00000
F2 F 0.72724 0.84477 0.26484 1.00000
F3 F 0.16391 0.72714 0.26408 1.00000
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