Li5Cu3AuO8
Alexandria ALEXAlex-ID: agm071367559 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
Li5Cu3AuO8
Alex-ID
agm071367559
Elements
4
Sites
68
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
798.73
ų
Cell a
7.0297
Å
Cell b
8.5326
Å
Cell c
13.3162
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li5Cu3AuO8
Li
20.00 · 29.4%
Cu
12.00 · 17.6%
Au
4.00 · 5.9%
O
32.00 · 47.1%
Energy & Stability
Energy above hull
0.0317
eV/atom
Formation energy
-1.4368
eV/atom
Corrected total energy
-357.6711
eV
Raw total energy
-335.1978
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
20.0803
Total magnetisation
3.2783
μB
Additional Information
Prototype ID
AB3C5D8_10_spg19
Decomposition
LiCu2O3 Li3AuO3 LiCuO2
Computed at
2025-01-22 21:22:42
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071367559).
Reference
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
BibTeX
@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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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071367559
data_agm071367559
_cell_length_a 7.02972
_cell_length_b 8.53264
_cell_length_c 13.31623
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 798.73472
_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 0.13434 0.30794 0.42791 1.00000
Li2 Li 0.15576 0.69006 0.71191 1.00000
Li3 Li 0.10670 0.92957 0.83301 1.00000
Li4 Li 0.40866 0.95129 0.68966 1.00000
Li5 Li 0.09134 0.04871 0.18966 1.00000
Li6 Li 0.39330 0.07043 0.33301 1.00000
Li7 Li 0.34424 0.30994 0.21191 1.00000
Li8 Li 0.36566 0.69206 0.92791 1.00000
Li9 Li 0.41139 0.40862 0.03383 1.00000
Li10 Li 0.58861 0.90862 0.46617 1.00000
Li11 Li 0.63434 0.19206 0.57209 1.00000
Li12 Li 0.65576 0.80994 0.28809 1.00000
Li13 Li 0.60670 0.57043 0.16699 1.00000
Li14 Li 0.90866 0.54871 0.31034 1.00000
Li15 Li 0.59134 0.45129 0.81034 1.00000
Li16 Li 0.89330 0.42957 0.66699 1.00000
Li17 Li 0.84424 0.19006 0.78809 1.00000
Li18 Li 0.86566 0.80794 0.07209 1.00000
Li19 Li 0.91139 0.09138 0.96617 1.00000
Li20 Li 0.08861 0.59138 0.53383 1.00000
Cu1 Cu 0.13310 0.39051 0.85738 1.00000
Cu2 Cu 0.10936 0.13014 0.63031 1.00000
Cu3 Cu 0.15199 0.62787 0.12225 1.00000
Cu4 Cu 0.34801 0.37213 0.62225 1.00000
Cu5 Cu 0.36690 0.60949 0.35738 1.00000
Cu6 Cu 0.39064 0.86986 0.13031 1.00000
Cu7 Cu 0.60936 0.36986 0.36969 1.00000
Cu8 Cu 0.63310 0.10949 0.14262 1.00000
Cu9 Cu 0.65199 0.87213 0.87775 1.00000
Cu10 Cu 0.89064 0.63014 0.86969 1.00000
Cu11 Cu 0.84801 0.12787 0.37775 1.00000
Cu12 Cu 0.86690 0.89051 0.64262 1.00000
Au1 Au 0.10664 0.86718 0.37717 1.00000
Au2 Au 0.39336 0.13282 0.87717 1.00000
Au3 Au 0.60664 0.63282 0.62283 1.00000
Au4 Au 0.89336 0.36718 0.12283 1.00000
O1 O 0.10572 0.10119 0.34312 1.00000
O2 O 0.12078 0.92304 0.68367 1.00000
O3 O 0.15028 0.61144 0.85076 1.00000
O4 O 0.17774 0.40958 0.11790 1.00000
O5 O 0.10418 0.16588 0.86942 1.00000
O6 O 0.13009 0.84484 0.12074 1.00000
O7 O 0.09730 0.33864 0.58079 1.00000
O8 O 0.10910 0.63227 0.39520 1.00000
O9 O 0.36991 0.15516 0.62074 1.00000
O10 O 0.39090 0.36773 0.89520 1.00000
O11 O 0.40270 0.66136 0.08079 1.00000
O12 O 0.39582 0.83412 0.36942 1.00000
O13 O 0.32226 0.59042 0.61790 1.00000
O14 O 0.34972 0.38856 0.35076 1.00000
O15 O 0.39428 0.89881 0.84312 1.00000
O16 O 0.37922 0.07696 0.18367 1.00000
O17 O 0.60572 0.39881 0.65688 1.00000
O18 O 0.62078 0.57696 0.31633 1.00000
O19 O 0.65028 0.88856 0.14924 1.00000
O20 O 0.67774 0.09042 0.88210 1.00000
O21 O 0.60418 0.33412 0.13058 1.00000
O22 O 0.63009 0.65516 0.87926 1.00000
O23 O 0.59730 0.16136 0.41921 1.00000
O24 O 0.60910 0.86773 0.60480 1.00000
O25 O 0.86991 0.34484 0.37926 1.00000
O26 O 0.89090 0.13227 0.10480 1.00000
O27 O 0.90270 0.83864 0.91921 1.00000
O28 O 0.89582 0.66588 0.63058 1.00000
O29 O 0.82226 0.90958 0.38210 1.00000
O30 O 0.89428 0.60119 0.15688 1.00000
O31 O 0.84972 0.11144 0.64924 1.00000
O32 O 0.87922 0.42304 0.81633 1.00000
