K2Ba5Sb2
Alexandria ALEXAlex-ID: agm010035233 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_59_spg64
Ba5Sb3 K Ba
2024-03-06 18:01:39.042822
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010035233).
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 agm010035233
data_agm010035233
_cell_length_a 9.46938
_cell_length_b 9.47327
_cell_length_c 12.73196
_cell_angle_alpha 111.10396
_cell_angle_beta 89.97872
_cell_angle_gamma 90.00010
_cell_volume 1065.52778
_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 0.99122 0.22038 0.45093 1.00000
K2 K 0.51014 0.71979 0.45194 1.00000
K3 K 0.01081 0.77928 0.55156 1.00000
K4 K 0.49127 0.27848 0.55255 1.00000
Ba1 Ba 0.00077 0.00038 0.00329 1.00000
Ba2 Ba 0.50070 0.49893 0.00038 1.00000
Ba3 Ba 0.15705 0.43751 0.19204 1.00000
Ba4 Ba 0.84720 0.74253 0.18910 1.00000
Ba5 Ba 0.65238 0.24379 0.18903 1.00000
Ba6 Ba 0.34562 0.93592 0.19223 1.00000
Ba7 Ba 0.84589 0.56341 0.81142 1.00000
Ba8 Ba 0.15272 0.25540 0.81448 1.00000
Ba9 Ba 0.34753 0.75692 0.81456 1.00000
Ba10 Ba 0.65739 0.06182 0.81146 1.00000
Sb1 Sb 0.34918 0.15124 0.00161 1.00000
Sb2 Sb 0.65225 0.84806 0.00198 1.00000
Sb3 Sb 0.84918 0.34805 0.00203 1.00000
Sb4 Sb 0.15220 0.65125 0.00155 1.00000
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