K2Rb3Tl2As
Alexandria ALEXAlex-ID: agm071208473 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3_103_spg212
K3As KRb2As Rb8Tl11 Rb
2024-08-06 22:59:57.210086
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071208473).
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 agm071208473
data_agm071208473
_cell_length_a 12.54298
_cell_length_b 12.54298
_cell_length_c 12.54298
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1973.34196
_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 0.41544 0.41544 0.41544 1.00000
K2 K 0.08456 0.58456 0.91544 1.00000
K3 K 0.58456 0.91544 0.08456 1.00000
K4 K 0.91544 0.08456 0.58456 1.00000
K5 K 0.66544 0.16544 0.33456 1.00000
K6 K 0.83456 0.83456 0.83456 1.00000
K7 K 0.16544 0.33456 0.66544 1.00000
K8 K 0.33456 0.66544 0.16544 1.00000
Rb1 Rb 0.12500 0.74491 0.50509 1.00000
Rb2 Rb 0.37500 0.25509 0.00509 1.00000
Rb3 Rb 0.87500 0.24491 0.99491 1.00000
Rb4 Rb 0.62500 0.75509 0.49491 1.00000
Rb5 Rb 0.50509 0.12500 0.74491 1.00000
Rb6 Rb 0.00509 0.37500 0.25509 1.00000
Rb7 Rb 0.99491 0.87500 0.24491 1.00000
Rb8 Rb 0.49491 0.62500 0.75509 1.00000
Rb9 Rb 0.74491 0.50509 0.12500 1.00000
Rb10 Rb 0.25509 0.00509 0.37500 1.00000
Rb11 Rb 0.24491 0.99491 0.87500 1.00000
Rb12 Rb 0.75509 0.49491 0.62500 1.00000
Tl1 Tl 0.25410 0.25410 0.25410 1.00000
Tl2 Tl 0.24590 0.74590 0.75410 1.00000
Tl3 Tl 0.74590 0.75410 0.24590 1.00000
Tl4 Tl 0.75410 0.24590 0.74590 1.00000
Tl5 Tl 0.50410 0.00410 0.49590 1.00000
Tl6 Tl 0.99590 0.99590 0.99590 1.00000
Tl7 Tl 0.00410 0.49590 0.50410 1.00000
Tl8 Tl 0.49590 0.50410 0.00410 1.00000
As1 As 0.12500 0.12500 0.12500 1.00000
As2 As 0.37500 0.87500 0.62500 1.00000
As3 As 0.87500 0.62500 0.37500 1.00000
As4 As 0.62500 0.37500 0.87500 1.00000
