K3H7Se2
Alexandria ALEXAlex-ID: agm101411908 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C7_146_spg166
K3H7Se2
2025-05-18 20:28:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101411908).
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 agm101411908
data_agm101411908
_cell_length_a 5.50061
_cell_length_b 5.51232
_cell_length_c 8.74030
_cell_angle_alpha 88.64127
_cell_angle_beta 91.90664
_cell_angle_gamma 119.97607
_cell_volume 229.43055
_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 0.20999 0.99012 0.97606 1.00000
K2 K 0.88804 0.32022 0.22390 1.00000
K3 K 0.53509 0.66095 0.72549 1.00000
H1 H 0.00478 0.60628 0.56360 1.00000
H2 H 0.57632 0.64760 0.36900 1.00000
H3 H 0.60236 0.14802 0.55377 1.00000
H4 H 0.51985 0.07679 0.48039 1.00000
H5 H 0.12975 0.17600 0.50442 1.00000
H6 H 0.06131 0.20012 0.57272 1.00000
H7 H 0.04712 0.69468 0.49000 1.00000
Se1 Se 0.87153 0.32446 0.84163 1.00000
Se2 Se 0.55385 0.65476 0.19902 1.00000
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