K2H2WSe4
Alexandria ALEXAlex-ID: agm004566005 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4_203_spg12
KHSe WSe2
2022-06-19 14:05:01.158714
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004566005).
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 agm004566005
data_agm004566005
_cell_length_a 6.52664
_cell_length_b 6.80757
_cell_length_c 6.80757
_cell_angle_alpha 50.14097
_cell_angle_beta 101.65796
_cell_angle_gamma 101.65796
_cell_volume 226.32744
_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 0.29876 0.66815 0.66815 1.00000
K2 K 0.70124 0.33185 0.33185 1.00000
H1 H 0.39359 0.12682 0.12682 1.00000
H2 H 0.60641 0.87318 0.87318 1.00000
W1 W 0.50000 0.00000 0.00000 1.00000
Se1 Se 0.22187 0.64193 0.17250 1.00000
Se2 Se 0.77813 0.82750 0.35807 1.00000
Se3 Se 0.77813 0.35807 0.82750 1.00000
Se4 Se 0.22187 0.17250 0.64193 1.00000
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