NaCaMn2F6
Alexandria ALEXAlex-ID: agm004957321 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_596_spg1
NaMnF3 CaF2 Mn MnF2
2022-07-23 04:57:00.971098
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004957321).
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 agm004957321
data_agm004957321
_cell_length_a 5.87393
_cell_length_b 5.87498
_cell_length_c 5.91711
_cell_angle_alpha 60.23156
_cell_angle_beta 60.23987
_cell_angle_gamma 59.98592
_cell_volume 144.88420
_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
Na1 Na 0.80398 0.80407 0.58788 1.00000
Ca1 Ca 0.29485 0.29483 0.11545 1.00000
Mn1 Mn 0.51965 0.51958 0.44113 1.00000
Mn2 Mn 0.03520 0.03517 0.89455 1.00000
F1 F 0.64688 0.24058 0.22915 1.00000
F2 F 0.24054 0.88348 0.22907 1.00000
F3 F 0.88342 0.64683 0.22930 1.00000
F4 F 0.40077 0.69551 0.76289 1.00000
F5 F 0.69558 0.14067 0.76292 1.00000
F6 F 0.14072 0.40087 0.76286 1.00000
Get direct link