Ba6PN2
Alexandria ALEXAlex-ID: agm005758345 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1810_spg12
Ba2P Ba2N
2023-07-08 23:07:39.870219
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758345).
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 agm005758345
data_agm005758345
_cell_length_a 4.25375
_cell_length_b 9.35341
_cell_length_c 10.02176
_cell_angle_alpha 108.65142
_cell_angle_beta 102.25282
_cell_angle_gamma 90.00001
_cell_volume 368.19624
_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 0.33198 0.86672 0.66396 1.00000
Ba2 Ba 0.01836 0.25197 0.03671 1.00000
Ba3 Ba 0.67977 0.54745 0.35953 1.00000
Ba4 Ba 0.98164 0.74803 0.96329 1.00000
Ba5 Ba 0.66802 0.13328 0.33604 1.00000
Ba6 Ba 0.32023 0.45255 0.64047 1.00000
P1 P 0.50000 0.00000 0.00000 1.00000
N1 N 0.82679 0.65754 0.65357 1.00000
N2 N 0.17321 0.34246 0.34643 1.00000
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