Ga3NiSe3
Alexandria ALEXAlex-ID: agm012658091 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_2838_spg14
Ga7Se10 Ga9Ni13 GaSe
2024-06-04 23:44:48.035080
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012658091).
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 agm012658091
data_agm012658091
_cell_length_a 7.73283
_cell_length_b 10.19937
_cell_length_c 12.19441
_cell_angle_alpha 58.53535
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 820.35588
_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
Ga1 Ga 0.07489 0.01420 0.68479 1.00000
Ga2 Ga 0.57489 0.98580 0.81521 1.00000
Ga3 Ga 0.92511 0.98580 0.31521 1.00000
Ga4 Ga 0.42511 0.01420 0.18479 1.00000
Ga5 Ga 0.44855 0.65754 0.00835 1.00000
Ga6 Ga 0.94855 0.34246 0.49165 1.00000
Ga7 Ga 0.55145 0.34246 0.99165 1.00000
Ga8 Ga 0.05145 0.65754 0.50835 1.00000
Ga9 Ga 0.21157 0.17098 0.76423 1.00000
Ga10 Ga 0.71157 0.82902 0.73577 1.00000
Ga11 Ga 0.78843 0.82902 0.23577 1.00000
Ga12 Ga 0.28843 0.17098 0.26423 1.00000
Ni1 Ni 0.51978 0.13644 0.96615 1.00000
Ni2 Ni 0.01978 0.86356 0.53385 1.00000
Ni3 Ni 0.48022 0.86356 0.03385 1.00000
Ni4 Ni 0.98022 0.13644 0.46615 1.00000
Se1 Se 0.73595 0.98065 0.49604 1.00000
Se2 Se 0.23595 0.01935 0.00396 1.00000
Se3 Se 0.26405 0.01935 0.50396 1.00000
Se4 Se 0.76405 0.98065 0.99604 1.00000
Se5 Se 0.99024 0.37966 0.67926 1.00000
Se6 Se 0.49024 0.62034 0.82074 1.00000
Se7 Se 0.00976 0.62034 0.32074 1.00000
Se8 Se 0.50976 0.37966 0.17926 1.00000
Se9 Se 0.50988 0.26007 0.72054 1.00000
Se10 Se 0.00988 0.73993 0.77946 1.00000
Se11 Se 0.49012 0.73993 0.27946 1.00000
Se12 Se 0.99012 0.26007 0.22054 1.00000
