KHfCuSe3
Alexandria ALEXAlex-ID: agm088991875 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_1464_spg11
KHfCuSe3
2025-03-16 07:26:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm088991875).
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 agm088991875
data_agm088991875
_cell_length_a 8.25876
_cell_length_b 3.93786
_cell_length_c 19.44395
_cell_angle_alpha 90.00000
_cell_angle_beta 95.76543
_cell_angle_gamma 90.00000
_cell_volume 629.15517
_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 0.41061 0.25000 0.14844 1.00000
K2 K 0.58939 0.75000 0.85156 1.00000
K3 K 0.15530 0.25000 0.63976 1.00000
K4 K 0.84470 0.75000 0.36024 1.00000
Hf1 Hf 0.90540 0.25000 0.07910 1.00000
Hf2 Hf 0.09460 0.75000 0.92090 1.00000
Hf3 Hf 0.62694 0.25000 0.58338 1.00000
Hf4 Hf 0.37306 0.75000 0.41662 1.00000
Cu1 Cu 0.85273 0.75000 0.17966 1.00000
Cu2 Cu 0.14727 0.25000 0.82034 1.00000
Cu3 Cu 0.75308 0.75000 0.69265 1.00000
Cu4 Cu 0.24692 0.25000 0.30735 1.00000
Se1 Se 0.12943 0.75000 0.06305 1.00000
Se2 Se 0.87057 0.25000 0.93695 1.00000
Se3 Se 0.31888 0.25000 0.92649 1.00000
Se4 Se 0.68112 0.75000 0.07351 1.00000
Se5 Se 0.15129 0.25000 0.42090 1.00000
Se6 Se 0.84871 0.75000 0.57910 1.00000
Se7 Se 0.39707 0.75000 0.56028 1.00000
Se8 Se 0.60293 0.25000 0.43972 1.00000
Se9 Se 0.41030 0.75000 0.28489 1.00000
Se10 Se 0.58970 0.25000 0.71511 1.00000
Se11 Se 0.01161 0.75000 0.78139 1.00000
Se12 Se 0.98839 0.25000 0.21861 1.00000
