Li3U(NiSe3)2
Alexandria ALEXAlex-ID: agm004635963 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
Ni3Se4 Li3USe4 Ni3Se2
2022-06-27 18:36:44.458151
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635963).
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 agm004635963
data_agm004635963
_cell_length_a 6.33878
_cell_length_b 6.33878
_cell_length_c 6.84739
_cell_angle_alpha 98.89628
_cell_angle_beta 98.89628
_cell_angle_gamma 119.93996
_cell_volume 226.74426
_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
Li1 Li 0.15933 0.84067 0.50000 1.00000
Li2 Li 0.84067 0.15933 0.50000 1.00000
Li3 Li 0.50000 0.50000 0.50000 1.00000
U1 U 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.33273 0.66727 0.00000 1.00000
Ni2 Ni 0.66727 0.33273 0.00000 1.00000
Se1 Se 0.92207 0.56458 0.76688 1.00000
Se2 Se 0.71979 0.71979 0.23258 1.00000
Se3 Se 0.07793 0.43542 0.23312 1.00000
Se4 Se 0.56458 0.92207 0.76688 1.00000
Se5 Se 0.28021 0.28021 0.76742 1.00000
Se6 Se 0.43542 0.07793 0.23312 1.00000
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