KRb3As2
Alexandria ALEXAlex-ID: agm017665463 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_897_spg12
Rb5As4 KRb2As K3As
2025-04-14 02:13:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017665463).
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 agm017665463
data_agm017665463
_cell_length_a 11.57170
_cell_length_b 11.57170
_cell_length_c 8.91268
_cell_angle_alpha 77.40350
_cell_angle_beta 102.59650
_cell_angle_gamma 152.27609
_cell_volume 541.01662
_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 0.78405 0.21595 0.65692 1.00000
K2 K 0.21595 0.78405 0.34308 1.00000
Rb1 Rb 0.31680 0.68320 0.02818 1.00000
Rb2 Rb 0.95164 0.04836 0.16394 1.00000
Rb3 Rb 0.60896 0.39104 0.50130 1.00000
Rb4 Rb 0.39104 0.60896 0.49870 1.00000
Rb5 Rb 0.04836 0.95164 0.83606 1.00000
Rb6 Rb 0.68320 0.31680 0.97182 1.00000
As1 As 0.54216 0.45784 0.10639 1.00000
As2 As 0.45784 0.54216 0.89361 1.00000
As3 As 0.81057 0.18943 0.29522 1.00000
As4 As 0.18943 0.81057 0.70478 1.00000
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