K4H2Se
Alexandria ALEXAlex-ID: agm006041987 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_1279_spg141
KH K2Se
2023-07-11 10:27:08.063299
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006041987).
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
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# CIF generated by HEAS from Alexandria entry agm006041987
data_agm006041987
_cell_length_a 8.18654
_cell_length_b 8.18655
_cell_length_c 8.18701
_cell_angle_alpha 108.31718
_cell_angle_beta 108.31708
_cell_angle_gamma 111.80297
_cell_volume 421.86399
_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 0.92379 0.60233 0.67860 1.00000
K2 K 0.32642 0.14766 0.82160 1.00000
K3 K 0.92373 0.24519 0.32139 1.00000
K4 K 0.39767 0.07648 0.32167 1.00000
K5 K 0.75481 0.07600 0.67833 1.00000
K6 K 0.32606 0.50481 0.17839 1.00000
K7 K 0.85234 0.67373 0.17854 1.00000
K8 K 0.49519 0.67379 0.82146 1.00000
H1 H 0.62504 0.87503 0.25008 1.00000
H2 H 0.62495 0.37499 0.74995 1.00000
H3 H 0.12500 0.37506 0.75004 1.00000
H4 H 0.62500 0.37495 0.24993 1.00000
Se1 Se 0.25000 0.74999 0.50000 1.00000
Se2 Se 1.00000 0.99999 1.00000 1.00000
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