BaScI
Alexandria ALEXAlex-ID: agm002016757 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_233_spg12
Ba Sc BaI2
2021-11-13 04:24:44.058281
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002016757).
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 agm002016757
data_agm002016757
_cell_length_a 3.92104
_cell_length_b 6.98406
_cell_length_c 8.32909
_cell_angle_alpha 101.72912
_cell_angle_beta 93.31651
_cell_angle_gamma 102.82365
_cell_volume 216.48681
_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 0.32283 0.50676 0.07769 1.00000
Ba2 Ba 0.37429 0.61979 0.64208 1.00000
Sc1 Sc 0.06818 0.95405 0.39091 1.00000
Sc2 Sc 0.71733 0.15002 0.69150 1.00000
I1 I 0.98273 0.92320 0.98621 1.00000
I2 I 0.71196 0.28620 0.35763 1.00000
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