Ba8Li6As
Alexandria ALEXAlex-ID: agm072138240 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_397_spg148
BaLiAs Ba Li
2024-10-06 15:47:23.715626
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072138240).
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 agm072138240
data_agm072138240
_cell_length_a 8.62464
_cell_length_b 8.62464
_cell_length_c 8.62464
_cell_angle_alpha 86.99751
_cell_angle_beta 86.99751
_cell_angle_gamma 86.99751
_cell_volume 638.98631
_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 0.21844 0.21844 0.21844 1.00000
Ba2 Ba 0.78156 0.78156 0.78156 1.00000
Ba3 Ba 0.78990 0.08021 0.33814 1.00000
Ba4 Ba 0.33814 0.78990 0.08021 1.00000
Ba5 Ba 0.08021 0.33814 0.78990 1.00000
Ba6 Ba 0.21010 0.91979 0.66186 1.00000
Ba7 Ba 0.66186 0.21010 0.91979 1.00000
Ba8 Ba 0.91979 0.66186 0.21010 1.00000
Li1 Li 0.25733 0.55031 0.46099 1.00000
Li2 Li 0.46099 0.25733 0.55031 1.00000
Li3 Li 0.55031 0.46099 0.25733 1.00000
Li4 Li 0.74267 0.44969 0.53901 1.00000
Li5 Li 0.53901 0.74267 0.44969 1.00000
Li6 Li 0.44969 0.53901 0.74267 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
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