K3Ni2
Alexandria ALEXAlex-ID: agm005506808 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_110_spg43
Ni K
2023-03-21 01:11:14.359717
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005506808).
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 agm005506808
data_agm005506808
_cell_length_a 12.85580
_cell_length_b 11.19202
_cell_length_c 7.04896
_cell_angle_alpha 86.48364
_cell_angle_beta 60.33595
_cell_angle_gamma 33.18041
_cell_volume 323.31521
_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
K1 K 0.45245 0.29795 0.78190 1.00000
K2 K 0.46770 0.78190 0.29795 1.00000
K3 K 0.95205 0.79755 0.78230 1.00000
K4 K 0.46810 0.78230 0.79755 1.00000
K5 K 0.87056 0.12944 0.12944 1.00000
K6 K 0.12056 0.37944 0.37944 1.00000
Ni1 Ni 0.34578 0.62710 0.16361 1.00000
Ni2 Ni 0.86351 0.16361 0.62710 1.00000
Ni3 Ni 0.62290 0.90422 0.38649 1.00000
Ni4 Ni 0.08639 0.38649 0.90422 1.00000
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