K2HfHgSe4
Alexandria ALEXAlex-ID: agm004769716 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_47_spg10
K2HfSe3 HgSe
2023-01-22 02:04:50.369007
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004769716).
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 agm004769716
data_agm004769716
_cell_length_a 4.02082
_cell_length_b 8.00168
_cell_length_c 7.59593
_cell_angle_alpha 69.23498
_cell_angle_beta 89.99973
_cell_angle_gamma 89.99969
_cell_volume 228.51151
_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 0.00000 0.00000 1.00000 1.00000
K2 K 0.50000 0.00000 0.50000 1.00000
Hf1 Hf 0.00000 0.49999 0.50000 1.00000
Hg1 Hg 0.50000 0.50000 1.00000 1.00000
Se1 Se 0.00000 0.67822 0.74823 1.00000
Se2 Se 1.00000 0.32178 0.25177 1.00000
Se3 Se 0.50000 0.71082 0.30068 1.00000
Se4 Se 0.50000 0.28918 0.69932 1.00000
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