KMn2H8S
Alexandria ALEXAlex-ID: agm007441355 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_1441_spg10
MnH2 KH3S H2
2024-02-09 06:20:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007441355).
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 agm007441355
data_agm007441355
_cell_length_a 5.49212
_cell_length_b 5.49212
_cell_length_c 7.10152
_cell_angle_alpha 98.40296
_cell_angle_beta 98.40296
_cell_angle_gamma 31.41418
_cell_volume 110.35470
_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 0.68110 0.68110 0.13493 1.00000
Mn2 Mn 0.31890 0.31890 0.86507 1.00000
H1 H 0.27151 0.27151 0.09561 1.00000
H2 H 0.63801 0.63801 0.33773 1.00000
H3 H 0.80225 0.80225 0.28661 1.00000
H4 H 0.72849 0.72849 0.90439 1.00000
H5 H 0.19775 0.19775 0.71339 1.00000
H6 H 0.36199 0.36199 0.66227 1.00000
H7 H 0.81518 0.81518 0.73793 1.00000
H8 H 0.18482 0.18482 0.26207 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
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