Mn4NbF12
Alexandria ALEXAlex-ID: agm099543293 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_1114_spg1
MnNbF6 MnF2
2025-04-14 22:03:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099543293).
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 agm099543293
data_agm099543293
_cell_length_a 3.98265
_cell_length_b 9.06128
_cell_length_c 8.00680
_cell_angle_alpha 91.26350
_cell_angle_beta 79.26105
_cell_angle_gamma 100.46051
_cell_volume 279.14957
_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
Mn1 Mn 0.22801 0.77375 0.16128 1.00000
Mn2 Mn 0.75046 0.57389 0.88424 1.00000
Mn3 Mn 0.26728 0.94895 0.61350 1.00000
Mn4 Mn 0.41902 0.60985 0.48756 1.00000
Nb1 Nb 0.41548 0.22203 0.20138 1.00000
F1 F 0.57775 0.33151 0.98221 1.00000
F2 F 0.76362 0.76602 0.05737 1.00000
F3 F 0.30591 0.13059 0.43468 1.00000
F4 F 0.48255 0.83996 0.38595 1.00000
F5 F 0.34584 0.01547 0.10471 1.00000
F6 F 0.41592 0.41697 0.31830 1.00000
F7 F 0.75302 0.97823 0.68094 1.00000
F8 F 0.20549 0.57805 0.99756 1.00000
F9 F 0.91436 0.21817 0.19987 1.00000
F10 F 0.96518 0.63038 0.36829 1.00000
F11 F 0.55620 0.49408 0.67310 1.00000
F12 F 0.13391 0.72210 0.69904 1.00000
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