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Li3AuO2

Alexandria ALEX

Alex-ID: agm005696432 · Space group: Ibam (#72)

Basic Information

Formula
Li3AuO2
Alex-ID
agm005696432
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
132.27
ų
Cell a
5.5101
Å
Cell b
4.9369
Å
Cell c
6.1097
Å
α angle
66.17
°
β angle
63.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3AuO2
Li
6.00 · 50.0%
Au
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-1.5932
eV/atom
Corrected total energy
-56.9892
eV
Raw total energy
-54.1800
eV

Electronic Structure

Indirect band gap
1.2356
eV
Direct band gap
1.4815
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_12_spg72

Decomposition

Li5AuO4 Li2O Au

Computed at

2023-08-22 09:18:39.671602

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: agm005696432).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005696432
data_agm005696432
_cell_length_a     5.51015
_cell_length_b     4.93688
_cell_length_c     6.10971
_cell_angle_alpha  66.16959
_cell_angle_beta   63.19444
_cell_angle_gamma  89.99922
_cell_volume       132.27386
_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 0.49412 0.24423 0.51139 1.00000
  Li2 Li 0.00588 0.75563 0.48861 1.00000
  Li3 Li 0.50588 0.75577 0.48861 1.00000
  Li4 Li 0.99412 0.24437 0.51139 1.00000
  Li5 Li 0.25001 0.50002 0.99999 1.00000
  Li6 Li 0.74999 0.49998 0.00001 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  O1 O 0.64574 0.45571 0.70873 1.00000
  O2 O 0.85426 0.16444 0.29127 1.00000
  O3 O 0.14574 0.83556 0.70873 1.00000
  O4 O 0.35426 0.54429 0.29127 1.00000
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