Li2ZrSe3
Alexandria ALEXAlex-ID: agm033671386 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Li2ZrSe3
2025-04-15 06:39:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033671386).
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 agm033671386
data_agm033671386
_cell_length_a 12.90327
_cell_length_b 12.30566
_cell_length_c 6.74343
_cell_angle_alpha 79.44234
_cell_angle_beta 69.64258
_cell_angle_gamma 30.91508
_cell_volume 500.77866
_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 0.00397 0.00397 0.49603 1.00000
Li2 Li 0.41619 0.41619 0.58381 1.00000
Li3 Li 0.83381 0.83381 0.66619 1.00000
Li4 Li 0.24603 0.24603 0.75397 1.00000
Li5 Li 0.75397 0.75397 0.24603 1.00000
Li6 Li 0.66619 0.66619 0.83381 1.00000
Li7 Li 0.58381 0.58381 0.41619 1.00000
Li8 Li 0.49603 0.49603 0.00397 1.00000
Zr1 Zr 0.91655 0.91655 0.08345 1.00000
Zr2 Zr 0.33345 0.33345 0.16655 1.00000
Zr3 Zr 0.16655 0.16655 0.33345 1.00000
Zr4 Zr 0.08345 0.08345 0.91655 1.00000
Se1 Se 0.66800 0.16029 0.84005 1.00000
Se2 Se 0.16029 0.66800 0.33167 1.00000
Se3 Se 0.58200 0.08971 0.40995 1.00000
Se4 Se 0.08971 0.58200 0.91833 1.00000
Se5 Se 0.49253 0.00747 0.00747 1.00000
Se6 Se 0.00747 0.49253 0.49253 1.00000
Se7 Se 0.91833 0.40995 0.08971 1.00000
Se8 Se 0.40995 0.91833 0.58200 1.00000
Se9 Se 0.33167 0.84005 0.16029 1.00000
Se10 Se 0.84005 0.33167 0.66800 1.00000
Se11 Se 0.75747 0.24253 0.24253 1.00000
Se12 Se 0.24253 0.75747 0.75747 1.00000
