LiTaSe2
Alexandria ALEXAlex-ID: agm005787203 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_2650_spg11
LiTaSe2
2023-07-12 05:45:37.817324
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005787203).
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 agm005787203
data_agm005787203
_cell_length_a 3.46540
_cell_length_b 5.62958
_cell_length_c 7.91102
_cell_angle_alpha 86.29082
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99874
_cell_volume 154.01056
_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 0.41051 0.72570 0.09438 1.00000
Li2 Li 0.91048 0.17847 0.88818 1.00000
Ta1 Ta 0.91049 0.11845 0.39144 1.00000
Ta2 Ta 0.41050 0.78605 0.59009 1.00000
Se1 Se 0.91051 0.70805 0.83886 1.00000
Se2 Se 0.41048 0.19663 0.14266 1.00000
Se3 Se 0.41048 0.25145 0.61628 1.00000
Se4 Se 0.91051 0.65295 0.36525 1.00000
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