KBa2Cd2As3
Alexandria ALEXAlex-ID: agm019770232 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3_26_spg62
Ba2CdAs2 KCdAs
2025-01-02 15:41:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019770232).
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 agm019770232
data_agm019770232
_cell_length_a 4.75402
_cell_length_b 12.71733
_cell_length_c 16.24499
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 982.14724
_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 0.25000 0.89925 0.94826 1.00000
K2 K 0.25000 0.39925 0.55174 1.00000
K3 K 0.75000 0.10075 0.05174 1.00000
K4 K 0.75000 0.60075 0.44826 1.00000
Ba1 Ba 0.25000 0.59859 0.07021 1.00000
Ba2 Ba 0.25000 0.09859 0.42979 1.00000
Ba3 Ba 0.75000 0.40141 0.92979 1.00000
Ba4 Ba 0.75000 0.90141 0.57021 1.00000
Ba5 Ba 0.25000 0.87228 0.20958 1.00000
Ba6 Ba 0.25000 0.37228 0.29042 1.00000
Ba7 Ba 0.75000 0.12772 0.79042 1.00000
Ba8 Ba 0.75000 0.62772 0.70958 1.00000
Cd1 Cd 0.25000 0.80115 0.41577 1.00000
Cd2 Cd 0.25000 0.30115 0.08423 1.00000
Cd3 Cd 0.75000 0.19885 0.58423 1.00000
Cd4 Cd 0.75000 0.69885 0.91577 1.00000
Cd5 Cd 0.25000 0.87131 0.72250 1.00000
Cd6 Cd 0.25000 0.37131 0.77750 1.00000
Cd7 Cd 0.75000 0.12869 0.27750 1.00000
Cd8 Cd 0.75000 0.62869 0.22250 1.00000
As1 As 0.25000 0.57958 0.86659 1.00000
As2 As 0.25000 0.07958 0.63341 1.00000
As3 As 0.75000 0.42042 0.13341 1.00000
As4 As 0.75000 0.92042 0.36659 1.00000
As5 As 0.25000 0.63330 0.30515 1.00000
As6 As 0.25000 0.13330 0.19485 1.00000
As7 As 0.75000 0.36670 0.69485 1.00000
As8 As 0.75000 0.86670 0.80515 1.00000
As9 As 0.25000 0.21827 0.92276 1.00000
As10 As 0.25000 0.71827 0.57724 1.00000
As11 As 0.75000 0.78173 0.07724 1.00000
As12 As 0.75000 0.28173 0.42276 1.00000
