Ba6PtN2
Alexandria ALEXAlex-ID: agm097344697 · Space group: Pmmm (#47)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_6248_spg6
Ba2N Ba2Pt
2025-04-07 04:49:33
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097344697).
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
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# CIF generated by HEAS from Alexandria entry agm097344697
data_agm097344697
_cell_length_a 5.96314
_cell_length_b 6.54534
_cell_length_c 12.85987
_cell_angle_alpha 89.97942
_cell_angle_beta 90.00596
_cell_angle_gamma 89.99224
_cell_volume 501.93043
_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 0.49990 0.49994 0.99269 1.00000
Ba2 Ba 0.49994 0.49984 0.50833 1.00000
Ba3 Ba 0.49981 0.99967 0.75092 1.00000
Ba4 Ba 0.50032 0.00028 0.24925 1.00000
Ba5 Ba 0.99988 0.49971 0.75053 1.00000
Ba6 Ba 0.00002 0.50032 0.25003 1.00000
Pt1 Pt 0.49986 0.49959 0.75055 1.00000
N1 N 0.00017 0.90825 0.24891 1.00000
N2 N 0.00010 0.09241 0.24879 1.00000
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