K2MnH6
Alexandria ALEXAlex-ID: agm007287459 · Space group: P6_3mc (#186)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_382_spg163
MnH2 K3MnH8
2025-02-24 10:55:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007287459).
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 agm007287459
data_agm007287459
_cell_length_a 5.69598
_cell_length_b 5.69598
_cell_length_c 8.89891
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 250.03715
_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
K1 K 0.00000 0.00000 0.60213 1.00000
K2 K 0.00000 0.00000 0.10213 1.00000
K3 K 0.33333 0.66667 0.86641 1.00000
K4 K 0.66667 0.33333 0.36641 1.00000
Mn1 Mn 0.33333 0.66667 0.26968 1.00000
Mn2 Mn 0.66667 0.33333 0.76968 1.00000
H1 H 0.45828 0.91655 0.14953 1.00000
H2 H 0.54172 0.45828 0.64953 1.00000
H3 H 0.91655 0.45828 0.64953 1.00000
H4 H 0.08345 0.54172 0.14953 1.00000
H5 H 0.45828 0.54172 0.14953 1.00000
H6 H 0.54172 0.08345 0.64953 1.00000
H7 H 0.81802 0.63604 0.85281 1.00000
H8 H 0.18198 0.81802 0.35281 1.00000
H9 H 0.63604 0.81802 0.35281 1.00000
H10 H 0.36396 0.18198 0.85281 1.00000
H11 H 0.81802 0.18198 0.85281 1.00000
H12 H 0.18198 0.36396 0.35281 1.00000
Get direct link