Li2CaAu
Alexandria ALEXAlex-ID: agm005681024 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_547_spg62
LiCaAu Li
2023-07-12 05:23:21.209334
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005681024).
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 agm005681024
data_agm005681024
_cell_length_a 5.66997
_cell_length_b 7.86278
_cell_length_c 16.00705
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 713.62233
_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 0.95798 0.05727 0.21048 1.00000
Li2 Li 0.45798 0.94273 0.28952 1.00000
Li3 Li 0.04202 0.55727 0.78952 1.00000
Li4 Li 0.54202 0.44273 0.71048 1.00000
Li5 Li 0.04202 0.94273 0.78952 1.00000
Li6 Li 0.54202 0.05727 0.71048 1.00000
Li7 Li 0.95798 0.44273 0.21048 1.00000
Li8 Li 0.45798 0.55727 0.28952 1.00000
Li9 Li 0.77520 0.56055 0.04211 1.00000
Li10 Li 0.27520 0.43945 0.45789 1.00000
Li11 Li 0.22480 0.06055 0.95789 1.00000
Li12 Li 0.72480 0.93945 0.54211 1.00000
Li13 Li 0.22480 0.43945 0.95789 1.00000
Li14 Li 0.72480 0.56055 0.54211 1.00000
Li15 Li 0.77520 0.93945 0.04211 1.00000
Li16 Li 0.27520 0.06055 0.45789 1.00000
Ca1 Ca 0.46048 0.25000 0.13794 1.00000
Ca2 Ca 0.96048 0.75000 0.36206 1.00000
Ca3 Ca 0.53952 0.75000 0.86206 1.00000
Ca4 Ca 0.03952 0.25000 0.63794 1.00000
Ca5 Ca 0.75841 0.25000 0.39189 1.00000
Ca6 Ca 0.25841 0.75000 0.10811 1.00000
Ca7 Ca 0.24159 0.75000 0.60811 1.00000
Ca8 Ca 0.74159 0.25000 0.89189 1.00000
Au1 Au 0.24747 0.25000 0.31380 1.00000
Au2 Au 0.74747 0.75000 0.18620 1.00000
Au3 Au 0.75253 0.75000 0.68620 1.00000
Au4 Au 0.25253 0.25000 0.81380 1.00000
Au5 Au 0.96275 0.25000 0.06720 1.00000
Au6 Au 0.46275 0.75000 0.43280 1.00000
Au7 Au 0.03725 0.75000 0.93280 1.00000
Au8 Au 0.53725 0.25000 0.56720 1.00000
