MnNiH4O2F5
Alexandria ALEXAlex-ID: agm006318293 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4E5_3_spg74
Ni(OF)2 MnH6(OF)3 H3OF Mn3H4(OF4)2 NiF2
2025-03-04 22:29:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006318293).
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 agm006318293
data_agm006318293
_cell_length_a 7.32771
_cell_length_b 7.32771
_cell_length_c 6.48290
_cell_angle_alpha 65.04273
_cell_angle_beta 114.95727
_cell_angle_gamma 83.66368
_cell_volume 267.93659
_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 0.50000 0.50000 0.50000 1.00000
Mn2 Mn 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.00000 0.50000 0.00000 1.00000
Ni2 Ni 0.50000 0.00000 0.00000 1.00000
H1 H 0.19784 0.47377 0.73600 1.00000
H2 H 0.32096 0.01525 0.52995 1.00000
H3 H 0.01525 0.32096 0.47005 1.00000
H4 H 0.47377 0.19784 0.26400 1.00000
H5 H 0.80216 0.52623 0.26400 1.00000
H6 H 0.67904 0.98475 0.47005 1.00000
H7 H 0.98475 0.67904 0.52995 1.00000
H8 H 0.52623 0.80216 0.73600 1.00000
O1 O 0.06177 0.55001 0.70793 1.00000
O2 O 0.44999 0.93823 0.70793 1.00000
O3 O 0.93823 0.44999 0.29207 1.00000
O4 O 0.55001 0.06177 0.29207 1.00000
F1 F 0.26419 0.73581 0.35695 1.00000
F2 F 0.73581 0.26419 0.64305 1.00000
F3 F 0.92596 0.82938 0.84672 1.00000
F4 F 0.58551 0.67863 0.24213 1.00000
F5 F 0.67863 0.58551 0.75787 1.00000
F6 F 0.82938 0.92596 0.15328 1.00000
F7 F 0.07404 0.17062 0.15328 1.00000
F8 F 0.41449 0.32137 0.75787 1.00000
F9 F 0.32137 0.41449 0.24213 1.00000
F10 F 0.17062 0.07404 0.84672 1.00000
