MnH3F6
Alexandria ALEXAlex-ID: agm071056366 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_2800_spg1
MnF3 HF
2025-01-04 00:39:01.151307
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071056366).
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 agm071056366
data_agm071056366
_cell_length_a 7.82403
_cell_length_b 8.44130
_cell_length_c 9.82050
_cell_angle_alpha 92.97098
_cell_angle_beta 87.91638
_cell_angle_gamma 90.76106
_cell_volume 647.25232
_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 0.16069 0.91086 0.87851 1.00000
Mn2 Mn 0.63230 0.60148 0.09908 1.00000
Mn3 Mn 0.32344 0.12784 0.38574 1.00000
Mn4 Mn 0.88298 0.37068 0.63734 1.00000
H1 H 0.44408 0.82277 0.31900 1.00000
H2 H 0.03456 0.62968 0.76043 1.00000
H3 H 0.09797 0.23609 0.86670 1.00000
H4 H 0.37833 0.41521 0.25011 1.00000
H5 H 0.71563 0.38878 0.88109 1.00000
H6 H 0.24904 0.06471 0.64640 1.00000
H7 H 0.27269 0.98764 0.12682 1.00000
H8 H 0.75328 0.48901 0.37281 1.00000
H9 H 0.97557 0.09995 0.47769 1.00000
H10 H 0.48490 0.77762 0.88358 1.00000
H11 H 0.86687 0.82083 0.98798 1.00000
H12 H 0.64905 0.25344 0.43944 1.00000
F1 F 0.37931 0.87562 0.39843 1.00000
F2 F 0.88925 0.58424 0.68807 1.00000
F3 F 0.14867 0.16633 0.93243 1.00000
F4 F 0.44453 0.47004 0.13255 1.00000
F5 F 0.74003 0.42867 0.99271 1.00000
F6 F 0.32719 0.14658 0.60084 1.00000
F7 F 0.18448 0.87256 0.06218 1.00000
F8 F 0.04889 0.39444 0.51240 1.00000
F9 F 0.03376 0.33848 0.77096 1.00000
F10 F 0.54983 0.67810 0.90651 1.00000
F11 F 0.91165 0.90542 0.90924 1.00000
F12 F 0.60324 0.16185 0.38609 1.00000
F13 F 0.33892 0.07959 0.17310 1.00000
F14 F 0.69740 0.34371 0.76968 1.00000
F15 F 0.77296 0.52948 0.28187 1.00000
F16 F 0.13651 0.96263 0.69784 1.00000
F17 F 0.13500 0.66375 0.81654 1.00000
F18 F 0.33232 0.37368 0.33983 1.00000
F19 F 0.53246 0.76870 0.20102 1.00000
F20 F 0.86792 0.15693 0.58800 1.00000
F21 F 0.71775 0.40481 0.50414 1.00000
F22 F 0.39943 0.90561 0.85190 1.00000
F23 F 0.83279 0.72888 0.07114 1.00000
F24 F 0.05428 0.06332 0.39980 1.00000
