K2HgPSe4
Alexandria ALEXAlex-ID: agm004766065 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_413_spg15
HgSe K2PSe3
2022-07-19 08:53:22.456321
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004766065).
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 agm004766065
data_agm004766065
_cell_length_a 7.96749
_cell_length_b 7.96749
_cell_length_c 8.55956
_cell_angle_alpha 97.46034
_cell_angle_beta 97.46048
_cell_angle_gamma 96.67540
_cell_volume 529.28960
_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 0.50000 0.00000 0.00000 1.00000
K2 K 0.50000 0.00000 0.50000 1.00000
K3 K 0.00000 0.00000 0.50000 1.00000
K4 K 0.50000 0.50000 1.00000 1.00000
Hg1 Hg 0.00000 0.50000 0.00001 1.00000
Hg2 Hg 1.00000 0.50000 0.49999 1.00000
P1 P 0.50000 0.50000 0.50000 1.00000
P2 P 0.99999 0.00000 1.00000 1.00000
Se1 Se 0.13847 0.74914 0.88135 1.00000
Se2 Se 0.75086 0.36153 0.61865 1.00000
Se3 Se 0.24914 0.63846 0.38135 1.00000
Se4 Se 0.86154 0.25086 0.11866 1.00000
Se5 Se 0.81680 0.82725 0.13228 1.00000
Se6 Se 0.67275 0.68320 0.36772 1.00000
Se7 Se 0.32725 0.31680 0.63228 1.00000
Se8 Se 0.18320 0.17275 0.86772 1.00000
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