KBaAsSe3
Alexandria ALEXAlex-ID: agm003232249 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_134_spg14
KBaAsSe3
2021-12-20 14:01:27.250714
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003232249).
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 agm003232249
data_agm003232249
_cell_length_a 9.21764
_cell_length_b 9.44189
_cell_length_c 9.95230
_cell_angle_alpha 70.42598
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 816.11180
_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 0.60187 0.21686 0.43075 1.00000
K2 K 0.10187 0.28314 0.56925 1.00000
K3 K 0.39813 0.78314 0.56925 1.00000
K4 K 0.89813 0.71686 0.43075 1.00000
Ba1 Ba 0.21669 0.46903 0.07930 1.00000
Ba2 Ba 0.71669 0.03097 0.92070 1.00000
Ba3 Ba 0.78331 0.53097 0.92070 1.00000
Ba4 Ba 0.28331 0.96903 0.07930 1.00000
As1 As 0.96490 0.14216 0.25166 1.00000
As2 As 0.46490 0.35784 0.74834 1.00000
As3 As 0.03510 0.85784 0.74834 1.00000
As4 As 0.53510 0.64216 0.25166 1.00000
Se1 Se 0.71185 0.39173 0.65901 1.00000
Se2 Se 0.21185 0.10827 0.34099 1.00000
Se3 Se 0.28815 0.60827 0.34099 1.00000
Se4 Se 0.78815 0.89173 0.65901 1.00000
Se5 Se 0.50430 0.28011 0.00724 1.00000
Se6 Se 0.00430 0.21989 0.99276 1.00000
Se7 Se 0.49570 0.71989 0.99276 1.00000
Se8 Se 0.99570 0.78011 0.00724 1.00000
Se9 Se 0.89821 0.38398 0.26771 1.00000
Se10 Se 0.39821 0.11602 0.73229 1.00000
Se11 Se 0.10179 0.61602 0.73229 1.00000
Se12 Se 0.60179 0.88398 0.26771 1.00000
