CaMn6O5F7
Alexandria ALEXAlex-ID: agm005223858 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6D7_9_spg1
Mn2O3 CaF2 Mn3O4 MnF2
2023-05-07 23:54:41.805329
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005223858).
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 agm005223858
data_agm005223858
_cell_length_a 6.01976
_cell_length_b 6.64563
_cell_length_c 7.16754
_cell_angle_alpha 106.27912
_cell_angle_beta 102.77580
_cell_angle_gamma 88.89444
_cell_volume 268.14848
_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 0.35410 0.84202 0.34218 1.00000
Mn1 Mn 0.76063 0.58888 0.15771 1.00000
Mn2 Mn 0.34297 0.34949 0.32584 1.00000
Mn3 Mn 0.74383 0.62863 0.68157 1.00000
Mn4 Mn 0.32420 0.31096 0.83903 1.00000
Mn5 Mn 0.95098 0.08432 0.50361 1.00000
Mn6 Mn 0.94610 0.04184 0.00621 1.00000
O1 O 0.59762 0.58538 0.38913 1.00000
O2 O 0.19836 0.23618 0.02774 1.00000
O3 O 0.08855 0.10393 0.29031 1.00000
O4 O 0.82960 0.76653 0.98018 1.00000
O5 O 0.24603 0.04757 0.63926 1.00000
F1 F 0.63152 0.07978 0.35393 1.00000
F2 F 0.97917 0.39319 0.67779 1.00000
F3 F 0.82927 0.96532 0.69696 1.00000
F4 F 0.45465 0.41625 0.64874 1.00000
F5 F 0.09122 0.60650 0.34493 1.00000
F6 F 0.68391 0.27269 0.99379 1.00000
F7 F 0.38480 0.60763 0.01778 1.00000
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