LiHfZr
Alexandria ALEXAlex-ID: agm005692891 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_2224_spg11
HfZr2 Li Hf
2023-06-17 19:54:19.557777
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692891).
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 agm005692891
data_agm005692891
_cell_length_a 5.08074
_cell_length_b 5.87001
_cell_length_c 10.57934
_cell_angle_alpha 56.30057
_cell_angle_beta 61.25473
_cell_angle_gamma 29.98717
_cell_volume 131.19830
_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 0.35595 0.91443 0.84374 1.00000
Li2 Li 0.87901 0.72549 0.01015 1.00000
Hf1 Hf 0.86677 0.39502 0.35260 1.00000
Hf2 Hf 0.36846 0.24473 0.50130 1.00000
Zr1 Zr 0.36408 0.58046 0.66958 1.00000
Zr2 Zr 0.87108 0.05931 0.18433 1.00000
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