K4Ba2ZrSb4
Alexandria ALEXAlex-ID: agm020016294 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D4_82_spg1
KBaSb K3Sb K5Sb4 ZrSb
2024-12-19 05:18:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020016294).
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 agm020016294
data_agm020016294
_cell_length_a 11.19418
_cell_length_b 11.19418
_cell_length_c 8.63834
_cell_angle_alpha 88.84484
_cell_angle_beta 91.15516
_cell_angle_gamma 60.07754
_cell_volume 937.41446
_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 0.94466 0.52618 0.61218 1.00000
K2 K 0.47382 0.05534 0.11218 1.00000
K3 K 0.71992 0.13649 0.81303 1.00000
K4 K 0.12812 0.72933 0.76277 1.00000
K5 K 0.13880 0.14685 0.78937 1.00000
K6 K 0.27067 0.87188 0.26277 1.00000
K7 K 0.86351 0.28008 0.31303 1.00000
K8 K 0.85315 0.86120 0.28937 1.00000
Ba1 Ba 0.53045 0.94062 0.60473 1.00000
Ba2 Ba 0.52933 0.52288 0.61578 1.00000
Ba3 Ba 0.05938 0.46955 0.10473 1.00000
Ba4 Ba 0.47712 0.47067 0.11578 1.00000
Zr1 Zr 0.33196 0.33584 0.50269 1.00000
Zr2 Zr 0.66416 0.66804 0.00269 1.00000
Sb1 Sb 0.39117 0.79858 0.87568 1.00000
Sb2 Sb 0.80275 0.38875 0.91221 1.00000
Sb3 Sb 0.80686 0.79921 0.89608 1.00000
Sb4 Sb 0.61125 0.19725 0.41221 1.00000
Sb5 Sb 0.20142 0.60883 0.37568 1.00000
Sb6 Sb 0.20079 0.19314 0.39608 1.00000
Sb7 Sb 0.33253 0.34784 0.83178 1.00000
Sb8 Sb 0.65216 0.66747 0.33178 1.00000
