Ba3AlIn2
Alexandria ALEXAlex-ID: agm005678169 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2065_spg14
Ba2In Ba5Al5In BaIn
2023-08-07 06:07:45.200448
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678169).
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 agm005678169
data_agm005678169
_cell_length_a 8.43657
_cell_length_b 11.27467
_cell_length_c 13.18987
_cell_angle_alpha 90.00001
_cell_angle_beta 132.51719
_cell_angle_gamma 89.99998
_cell_volume 924.74420
_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 0.38622 0.87654 0.03314 1.00000
Ba2 Ba 0.11378 0.37654 0.46686 1.00000
Ba3 Ba 0.61378 0.12346 0.96686 1.00000
Ba4 Ba 0.88622 0.62346 0.53314 1.00000
Ba5 Ba 0.33690 0.53942 0.16033 1.00000
Ba6 Ba 0.16310 0.03942 0.33967 1.00000
Ba7 Ba 0.66310 0.46058 0.83967 1.00000
Ba8 Ba 0.83690 0.96058 0.66033 1.00000
Ba9 Ba 0.94538 0.68033 0.22633 1.00000
Ba10 Ba 0.55462 0.18033 0.27367 1.00000
Ba11 Ba 0.05462 0.31967 0.77367 1.00000
Ba12 Ba 0.44538 0.81967 0.72633 1.00000
Al1 Al 0.44592 0.81886 0.32293 1.00000
Al2 Al 0.05408 0.31886 0.17707 1.00000
Al3 Al 0.55408 0.18114 0.67707 1.00000
Al4 Al 0.94592 0.68114 0.82293 1.00000
In1 In 0.83872 0.90222 0.38522 1.00000
In2 In 0.66128 0.40222 0.11478 1.00000
In3 In 0.16128 0.09778 0.61478 1.00000
In4 In 0.33872 0.59778 0.88522 1.00000
In5 In 0.48154 0.63434 0.53557 1.00000
In6 In 0.01846 0.13434 0.96443 1.00000
In7 In 0.51846 0.36566 0.46443 1.00000
In8 In 0.98154 0.86566 0.03557 1.00000
