Ba3LiP5
Alexandria ALEXAlex-ID: agm072732956 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_1025_spg189
Ba(LiP)2 BaP2 Ba3P4
2024-09-24 13:54:57.264730
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072732956).
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 agm072732956
data_agm072732956
_cell_length_a 4.58023
_cell_length_b 6.63901
_cell_length_c 9.66401
_cell_angle_alpha 98.79947
_cell_angle_beta 114.36572
_cell_angle_gamma 97.21577
_cell_volume 258.66173
_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 0.39186 0.87604 0.62155 1.00000
Ba2 Ba 0.85574 0.51835 0.01028 1.00000
Ba3 Ba 0.62743 0.24994 0.37566 1.00000
Li1 Li 0.24561 0.06753 0.96509 1.00000
P1 P 0.81872 0.02969 0.05902 1.00000
P2 P 0.38950 0.38757 0.65333 1.00000
P3 P 0.61767 0.70935 0.29842 1.00000
P4 P 0.98046 0.91418 0.27358 1.00000
P5 P 0.07300 0.24734 0.74307 1.00000
Get direct link