KRb3Se
Alexandria ALEXAlex-ID: agm071274591 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_10400_spg212
K2Se Rb2Se Rb
2024-08-18 09:56:35.011877
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071274591).
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 agm071274591
data_agm071274591
_cell_length_a 14.05440
_cell_length_b 14.05440
_cell_length_c 14.05440
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2776.11312
_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 0.91233 0.91233 0.91233 1.00000
K2 K 0.58767 0.08767 0.41233 1.00000
K3 K 0.08767 0.41233 0.58767 1.00000
K4 K 0.41233 0.58767 0.08767 1.00000
K5 K 0.16233 0.66233 0.83767 1.00000
K6 K 0.33767 0.33767 0.33767 1.00000
K7 K 0.66233 0.83767 0.16233 1.00000
K8 K 0.83767 0.16233 0.66233 1.00000
Rb1 Rb 0.93227 0.25865 0.36827 1.00000
Rb2 Rb 0.56773 0.74135 0.86827 1.00000
Rb3 Rb 0.06773 0.75865 0.13173 1.00000
Rb4 Rb 0.43227 0.24135 0.63173 1.00000
Rb5 Rb 0.36827 0.93227 0.25865 1.00000
Rb6 Rb 0.86827 0.56773 0.74135 1.00000
Rb7 Rb 0.13173 0.06773 0.75865 1.00000
Rb8 Rb 0.63173 0.43227 0.24135 1.00000
Rb9 Rb 0.25865 0.36827 0.93227 1.00000
Rb10 Rb 0.74135 0.86827 0.56773 1.00000
Rb11 Rb 0.75865 0.13173 0.06773 1.00000
Rb12 Rb 0.24135 0.63173 0.43227 1.00000
Rb13 Rb 0.50865 0.68227 0.38173 1.00000
Rb14 Rb 0.99135 0.31773 0.88173 1.00000
Rb15 Rb 0.00865 0.81773 0.61827 1.00000
Rb16 Rb 0.49135 0.18227 0.11827 1.00000
Rb17 Rb 0.18227 0.11827 0.49135 1.00000
Rb18 Rb 0.81773 0.61827 0.00865 1.00000
Rb19 Rb 0.31773 0.88173 0.99135 1.00000
Rb20 Rb 0.68227 0.38173 0.50865 1.00000
Rb21 Rb 0.61827 0.00865 0.81773 1.00000
Rb22 Rb 0.11827 0.49135 0.18227 1.00000
Rb23 Rb 0.38173 0.50865 0.68227 1.00000
Rb24 Rb 0.88173 0.99135 0.31773 1.00000
Se1 Se 0.78328 0.78328 0.78328 1.00000
Se2 Se 0.71672 0.21672 0.28328 1.00000
Se3 Se 0.21672 0.28328 0.71672 1.00000
Se4 Se 0.28328 0.71672 0.21672 1.00000
Se5 Se 0.03328 0.53328 0.96672 1.00000
Se6 Se 0.46672 0.46672 0.46672 1.00000
Se7 Se 0.53328 0.96672 0.03328 1.00000
Se8 Se 0.96672 0.03328 0.53328 1.00000
