K3MgH6
Alexandria ALEXAlex-ID: agm003575615 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_552_spg36
KH7 K2MgH4 KH
2023-03-28 18:24:08.374539
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003575615).
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 agm003575615
data_agm003575615
_cell_length_a 5.76238
_cell_length_b 8.98459
_cell_length_c 8.98459
_cell_angle_alpha 107.45650
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 443.73276
_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 0.46805 0.92020 0.69507 1.00000
K2 K 0.96805 0.69507 0.92020 1.00000
K3 K 0.44598 0.34952 0.65048 1.00000
K4 K 0.94598 0.65048 0.34952 1.00000
K5 K 0.96805 0.07980 0.30493 1.00000
K6 K 0.46805 0.30493 0.07980 1.00000
Mg1 Mg 0.00336 0.19197 0.80803 1.00000
Mg2 Mg 0.50336 0.80803 0.19197 1.00000
H1 H 0.25973 0.55395 0.52427 1.00000
H2 H 0.75973 0.52427 0.55395 1.00000
H3 H 0.13012 0.39368 0.88333 1.00000
H4 H 0.63012 0.88333 0.39368 1.00000
H5 H 0.13641 0.07524 0.92476 1.00000
H6 H 0.68381 0.19553 0.80447 1.00000
H7 H 0.18381 0.80447 0.19553 1.00000
H8 H 0.63641 0.92476 0.07524 1.00000
H9 H 0.13012 0.11667 0.60632 1.00000
H10 H 0.63012 0.60632 0.11667 1.00000
H11 H 0.25973 0.47573 0.44605 1.00000
H12 H 0.75973 0.44605 0.47573 1.00000
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