Ba3(ScSb2)2
Alexandria ALEXAlex-ID: agm005687699 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_666_spg12
Ba3ScSb3 ScSb
2023-06-28 04:18:03.650017
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687699).
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 agm005687699
data_agm005687699
_cell_length_a 4.78282
_cell_length_b 8.44284
_cell_length_c 9.42626
_cell_angle_alpha 110.82890
_cell_angle_beta 104.69410
_cell_angle_gamma 89.99910
_cell_volume 342.40999
_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
Ba1 Ba 0.12543 0.54859 0.25081 1.00000
Ba2 Ba 0.87457 0.45141 0.74919 1.00000
Ba3 Ba 0.00000 0.00000 0.00000 1.00000
Sc1 Sc 0.67453 0.98165 0.34890 1.00000
Sc2 Sc 0.32547 0.01835 0.65110 1.00000
Sb1 Sb 0.52409 0.72655 0.04817 1.00000
Sb2 Sb 0.21665 0.19955 0.43318 1.00000
Sb3 Sb 0.47591 0.27345 0.95183 1.00000
Sb4 Sb 0.78335 0.80045 0.56682 1.00000
Get direct link