BaSrLi5
Alexandria ALEXAlex-ID: agm005776992 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_91_spg62
Ba15Sr Sr Li
2023-07-14 08:04:42.840950
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005776992).
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 agm005776992
data_agm005776992
_cell_length_a 6.34761
_cell_length_b 10.63019
_cell_length_c 13.18092
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 889.39886
_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 0.24802 0.93595 1.00000
Ba2 Ba 0.75000 0.25198 0.43595 1.00000
Ba3 Ba 0.25000 0.74802 0.56405 1.00000
Ba4 Ba 0.75000 0.75198 0.06405 1.00000
Sr1 Sr 0.25000 0.86670 0.87005 1.00000
Sr2 Sr 0.75000 0.63330 0.37005 1.00000
Sr3 Sr 0.25000 0.36670 0.62995 1.00000
Sr4 Sr 0.75000 0.13330 0.12995 1.00000
Li1 Li 0.25000 0.57257 0.01759 1.00000
Li2 Li 0.75000 0.92743 0.51759 1.00000
Li3 Li 0.25000 0.07257 0.48241 1.00000
Li4 Li 0.75000 0.42743 0.98241 1.00000
Li5 Li 0.75000 0.30555 0.76801 1.00000
Li6 Li 0.25000 0.19445 0.26801 1.00000
Li7 Li 0.75000 0.80555 0.73199 1.00000
Li8 Li 0.25000 0.69445 0.23199 1.00000
Li9 Li 0.25000 0.95741 0.12554 1.00000
Li10 Li 0.75000 0.54259 0.62554 1.00000
Li11 Li 0.25000 0.45741 0.37446 1.00000
Li12 Li 0.75000 0.04259 0.87446 1.00000
Li13 Li 0.00574 0.43357 0.17917 1.00000
Li14 Li 0.99426 0.06643 0.67917 1.00000
Li15 Li 0.49426 0.93357 0.32083 1.00000
Li16 Li 0.50574 0.56643 0.82083 1.00000
Li17 Li 0.99426 0.56643 0.82083 1.00000
Li18 Li 0.00574 0.93357 0.32083 1.00000
Li19 Li 0.50574 0.06643 0.67917 1.00000
Li20 Li 0.49426 0.43357 0.17917 1.00000
