CaMoF6
Alexandria ALEXAlex-ID: agm076201031 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_228_spg166
CaMoF6
2025-01-14 14:01:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076201031).
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 agm076201031
data_agm076201031
_cell_length_a 5.42472
_cell_length_b 5.14490
_cell_length_c 5.61410
_cell_angle_alpha 101.51437
_cell_angle_beta 95.63614
_cell_angle_gamma 118.03974
_cell_volume 132.12921
_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 0.73965 0.18059 0.79342 1.00000
Mo1 Mo 0.26264 0.33331 0.30288 1.00000
F1 F 0.51113 0.27423 0.08524 1.00000
F2 F 0.01715 0.38744 0.52728 1.00000
F3 F 0.35250 0.11784 0.52855 1.00000
F4 F 0.91745 0.97265 0.05596 1.00000
F5 F 0.60169 0.71427 0.53919 1.00000
F6 F 0.17028 0.54661 0.07772 1.00000
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