Li2Hf(TiSe3)2
Alexandria ALEXAlex-ID: agm004580205 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_25_spg12
Li(TiSe2)2 Ti3Se4 Li2HfSe3 HfSe2
2022-06-24 03:03:13.362607
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004580205).
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 agm004580205
data_agm004580205
_cell_length_a 6.36886
_cell_length_b 6.36886
_cell_length_c 6.88980
_cell_angle_alpha 98.73356
_cell_angle_beta 98.73356
_cell_angle_gamma 120.05426
_cell_volume 230.44999
_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 0.83704 0.16296 0.00000 1.00000
Li2 Li 0.16296 0.83704 0.00000 1.00000
Hf1 Hf 0.00000 0.00000 0.50000 1.00000
Ti1 Ti 0.33366 0.66634 0.50000 1.00000
Ti2 Ti 0.66634 0.33366 0.50000 1.00000
Se1 Se 0.73725 0.73725 0.73913 1.00000
Se2 Se 0.07872 0.41828 0.73824 1.00000
Se3 Se 0.26275 0.26275 0.26087 1.00000
Se4 Se 0.41828 0.07872 0.73824 1.00000
Se5 Se 0.92128 0.58172 0.26176 1.00000
Se6 Se 0.58172 0.92128 0.26176 1.00000
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