Ba8P3NCl4
Alexandria ALEXAlex-ID: agm004736740 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_65_spg12
Ba2PCl Ba2NCl
2023-02-05 00:36:38.737925
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004736740).
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 agm004736740
data_agm004736740
_cell_length_a 9.10136
_cell_length_b 9.32967
_cell_length_c 9.10173
_cell_angle_alpha 119.20348
_cell_angle_beta 119.99867
_cell_angle_gamma 90.00000
_cell_volume 552.98759
_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 0.22597 0.70956 0.98361 1.00000
Ba2 Ba 0.22650 0.71003 0.45299 1.00000
Ba3 Ba 0.25883 0.27653 0.51765 1.00000
Ba4 Ba 0.75763 0.70956 0.98361 1.00000
Ba5 Ba 0.24237 0.29044 0.01639 1.00000
Ba6 Ba 0.74117 0.72347 0.48235 1.00000
Ba7 Ba 0.77350 0.28997 0.54701 1.00000
Ba8 Ba 0.77403 0.29044 0.01639 1.00000
P1 P 0.50000 0.50000 0.00000 1.00000
P2 P 0.50000 0.50000 0.50000 1.00000
P3 P 0.00000 0.50000 0.50000 1.00000
N1 N 0.00000 0.50000 0.00000 1.00000
Cl1 Cl 0.50000 0.00000 0.00000 1.00000
Cl2 Cl 0.50000 0.00000 0.50000 1.00000
Cl3 Cl 0.00000 0.00000 0.00000 1.00000
Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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