BaScI
Alexandria ALEXAlex-ID: agm002016754 · Space group: Ima2 (#46)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_2427_spg74
Ba Sc BaI2
2021-11-13 04:30:09.389417
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002016754).
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 agm002016754
data_agm002016754
_cell_length_a 5.63394
_cell_length_b 10.16177
_cell_length_c 7.96838
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 456.19658
_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 0.25000 0.18021 0.11564 1.00000
Ba2 Ba 0.75000 0.81979 0.11564 1.00000
Ba3 Ba 0.75000 0.68021 0.61564 1.00000
Ba4 Ba 0.25000 0.31979 0.61564 1.00000
Sc1 Sc 0.25000 0.93871 0.78863 1.00000
Sc2 Sc 0.75000 0.06129 0.78863 1.00000
Sc3 Sc 0.75000 0.43871 0.28863 1.00000
Sc4 Sc 0.25000 0.56129 0.28863 1.00000
I1 I 0.25000 0.84834 0.41885 1.00000
I2 I 0.75000 0.15166 0.41885 1.00000
I3 I 0.75000 0.34834 0.91885 1.00000
I4 I 0.25000 0.65166 0.91885 1.00000
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