KMn2H8Se
Alexandria ALEXAlex-ID: agm007441390 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_523_spg2
KH3Se MnH2 H2
2024-02-09 11:07:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007441390).
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 agm007441390
data_agm007441390
_cell_length_a 3.13205
_cell_length_b 4.76590
_cell_length_c 7.96389
_cell_angle_alpha 93.32693
_cell_angle_beta 89.95799
_cell_angle_gamma 109.20331
_cell_volume 112.05239
_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 0.50000 1.00000
Mn1 Mn 0.70044 0.40242 0.85792 1.00000
Mn2 Mn 0.29956 0.59758 0.14208 1.00000
H1 H 0.28869 0.57958 0.92148 1.00000
H2 H 0.19925 0.40048 0.75902 1.00000
H3 H 0.55894 0.11981 0.73618 1.00000
H4 H 0.71131 0.42042 0.07852 1.00000
H5 H 0.44106 0.88019 0.26382 1.00000
H6 H 0.80075 0.59952 0.24098 1.00000
H7 H 0.23074 0.46013 0.32050 1.00000
H8 H 0.76926 0.53987 0.67950 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
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