BaNi5P3
Alexandria ALEXAlex-ID: agm005950682 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_42_spg63
BaNiP BaNi9P5
2023-08-01 04:58:58.126534
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005950682).
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 agm005950682
data_agm005950682
_cell_length_a 3.65607
_cell_length_b 6.24491
_cell_length_c 11.81488
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.02108
_cell_volume 257.93896
_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 0.83573 0.67147 0.75000 1.00000
Ba2 Ba 0.16427 0.32853 0.25000 1.00000
Ni1 Ni 0.80360 0.60721 0.43606 1.00000
Ni2 Ni 0.19640 0.39279 0.93606 1.00000
Ni3 Ni 0.00000 0.00000 0.50000 1.00000
Ni4 Ni 0.00000 0.00000 0.00000 1.00000
Ni5 Ni 0.44860 0.89721 0.14531 1.00000
Ni6 Ni 0.55140 0.10279 0.85469 1.00000
Ni7 Ni 0.55140 0.10279 0.64531 1.00000
Ni8 Ni 0.80360 0.60721 0.06394 1.00000
Ni9 Ni 0.19640 0.39279 0.56394 1.00000
Ni10 Ni 0.44860 0.89721 0.35469 1.00000
P1 P 0.38120 0.76239 0.96809 1.00000
P2 P 0.88835 0.77670 0.25000 1.00000
P3 P 0.38120 0.76239 0.53191 1.00000
P4 P 0.61880 0.23761 0.46809 1.00000
P5 P 0.11165 0.22330 0.75000 1.00000
P6 P 0.61880 0.23761 0.03191 1.00000
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