BaLaPCl
Alexandria ALEXAlex-ID: agm005201664 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD_778_spg160
La6P5Cl BaCl2 Ba2PCl Ba
2022-08-07 15:08:42.221528
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005201664).
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 agm005201664
data_agm005201664
_cell_length_a 4.31236
_cell_length_b 4.31247
_cell_length_c 8.18539
_cell_angle_alpha 90.01286
_cell_angle_beta 105.27010
_cell_angle_gamma 119.99532
_cell_volume 125.58619
_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 0.49235 0.14405 0.65185 1.00000
La1 La 0.11333 0.95464 0.08316 1.00000
P1 P 0.32114 0.55851 0.89496 1.00000
Cl1 Cl 0.95108 0.37360 0.33969 1.00000
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