CaNi3Sn2
Alexandria ALEXAlex-ID: agm005702449 · Space group: P6/mmm (#191)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1010_spg191
Ni3Sn2 Ca(Ni2Sn)2 Ca3Ni6Sn5
2023-08-07 07:47:36.251024
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005702449).
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 agm005702449
data_agm005702449
_cell_length_a 8.26920
_cell_length_b 5.56115
_cell_length_c 5.56115
_cell_angle_alpha 119.95153
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 221.58249
_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
Ca1 Ca 0.25000 0.50104 0.50104 1.00000
Ca2 Ca 0.75000 0.49896 0.49896 1.00000
Ni1 Ni 0.75000 0.49985 0.99946 1.00000
Ni2 Ni 0.75000 0.99946 0.49985 1.00000
Ni3 Ni 0.25000 0.50015 0.00054 1.00000
Ni4 Ni 0.75000 0.99905 0.99905 1.00000
Ni5 Ni 0.25000 0.00095 0.00095 1.00000
Ni6 Ni 0.25000 0.00054 0.50015 1.00000
Sn1 Sn 0.50000 0.83322 0.16678 1.00000
Sn2 Sn 0.00000 0.83322 0.16678 1.00000
Sn3 Sn 0.00000 0.16678 0.83322 1.00000
Sn4 Sn 0.50000 0.16678 0.83322 1.00000
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