LiFeAs6
Alexandria ALEXAlex-ID: agm005803055 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_89_spg12
Li3As7 FeAs2 As
2023-07-24 22:48:35.125344
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803055).
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 agm005803055
data_agm005803055
_cell_length_a 7.41733
_cell_length_b 7.41733
_cell_length_c 7.50507
_cell_angle_alpha 107.44379
_cell_angle_beta 109.20876
_cell_angle_gamma 111.33257
_cell_volume 319.24593
_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 0.00000 0.50000 0.00000 1.00000
Li2 Li 0.50000 0.00000 0.00000 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
Fe2 Fe 0.50000 0.50000 0.50000 1.00000
As1 As 0.12020 0.58582 0.70602 1.00000
As2 As 0.87980 0.41418 0.29398 1.00000
As3 As 0.84158 0.70645 0.54802 1.00000
As4 As 0.15842 0.29355 0.45198 1.00000
As5 As 0.81072 0.15759 0.63802 1.00000
As6 As 0.18928 0.84241 0.36198 1.00000
As7 As 0.48043 0.82730 0.63802 1.00000
As8 As 0.51957 0.17270 0.36198 1.00000
As9 As 0.66565 0.79172 0.16173 1.00000
As10 As 0.33435 0.20828 0.83827 1.00000
As11 As 0.62999 0.50392 0.83827 1.00000
As12 As 0.37001 0.49608 0.16173 1.00000
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