Li4CaAu8
Alexandria ALEXAlex-ID: agm003672297 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_2_spg139
Li3Au5 Ca2Au7 LiAu
2022-04-28 17:34:33.412523
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003672297).
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 agm003672297
data_agm003672297
_cell_length_a 5.28923
_cell_length_b 7.06545
_cell_length_c 7.06545
_cell_angle_alpha 81.94624
_cell_angle_beta 68.01880
_cell_angle_gamma 68.01880
_cell_volume 227.04884
_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 0.00000 0.50000 1.00000
Li2 Li 0.50000 0.00000 0.50000 1.00000
Li3 Li 0.00000 0.50000 0.00000 1.00000
Li4 Li 0.50000 0.50000 0.00000 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Au1 Au 0.00000 0.33975 0.66025 1.00000
Au2 Au 0.00000 0.66025 0.33975 1.00000
Au3 Au 0.33975 0.66025 0.66025 1.00000
Au4 Au 0.66025 0.33975 0.33975 1.00000
Au5 Au 0.50000 0.77877 0.22123 1.00000
Au6 Au 0.50000 0.22123 0.77877 1.00000
Au7 Au 0.27877 0.22123 0.22123 1.00000
Au8 Au 0.72123 0.77877 0.77877 1.00000
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