LiHf2As3
Alexandria ALEXAlex-ID: agm005652685 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
LiHf3As4 Li2HfAs2 HfAs2
2023-08-22 10:13:51.490133
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652685).
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 agm005652685
data_agm005652685
_cell_length_a 6.66024
_cell_length_b 6.66024
_cell_length_c 12.13139
_cell_angle_alpha 100.60203
_cell_angle_beta 100.60203
_cell_angle_gamma 109.25369
_cell_volume 481.69373
_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 0.91678 0.91678 0.83356 1.00000
Li2 Li 0.33322 0.83322 0.66644 1.00000
Li3 Li 0.16678 0.66678 0.33356 1.00000
Li4 Li 0.08322 0.08322 0.16644 1.00000
Hf1 Hf 0.00089 0.50089 0.00177 1.00000
Hf2 Hf 0.41654 0.41654 0.83307 1.00000
Hf3 Hf 0.83346 0.33346 0.66693 1.00000
Hf4 Hf 0.24911 0.24911 0.49823 1.00000
Hf5 Hf 0.75089 0.75089 0.50177 1.00000
Hf6 Hf 0.66654 0.16654 0.33307 1.00000
Hf7 Hf 0.58346 0.58346 0.16693 1.00000
Hf8 Hf 0.49911 0.99911 0.99823 1.00000
As1 As 0.16596 0.66554 0.83386 1.00000
As2 As 0.66790 0.16832 0.83386 1.00000
As3 As 0.08404 0.08446 0.66614 1.00000
As4 As 0.58210 0.58168 0.66614 1.00000
As5 As 0.00085 0.50085 0.50000 1.00000
As6 As 0.49915 0.99915 0.50000 1.00000
As7 As 0.41832 0.41790 0.33386 1.00000
As8 As 0.91554 0.91596 0.33386 1.00000
As9 As 0.83168 0.33210 0.16614 1.00000
As10 As 0.33446 0.83404 0.16614 1.00000
As11 As 0.24915 0.24915 0.00000 1.00000
As12 As 0.75085 0.75085 1.00000 1.00000
