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LiY2AuO5

Alexandria ALEX

Alex-ID: agm005144863 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiY2AuO5
Alex-ID
agm005144863
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
251.41
ų
Cell a
5.8813
Å
Cell b
6.5382
Å
Cell c
6.5382
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY2AuO5
Li
2.00 · 11.1%
Y
4.00 · 22.2%
Au
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2253
eV/atom
Formation energy
-2.5378
eV/atom
Corrected total energy
-131.4975
eV
Raw total energy
-124.4746
eV

Electronic Structure

Indirect band gap
1.3307
eV
Direct band gap
1.4606
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_70_spg127

Decomposition

LiAuO2 Y2O3

Computed at

2023-01-09 14:56:14.350461

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: agm005144863).

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 agm005144863
data_agm005144863
_cell_length_a     5.88131
_cell_length_b     6.53819
_cell_length_c     6.53819
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.41346
_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 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.67664 0.17664 1.00000
  Y2 Y 0.50000 0.17664 0.32336 1.00000
  Y3 Y 0.50000 0.82336 0.67664 1.00000
  Y4 Y 0.50000 0.32336 0.82336 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.25996 0.13809 0.63809 1.00000
  O4 O 0.25996 0.86191 0.36191 1.00000
  O5 O 0.25996 0.36191 0.13809 1.00000
  O6 O 0.25996 0.63809 0.86191 1.00000
  O7 O 0.74004 0.13809 0.63809 1.00000
  O8 O 0.74004 0.63809 0.86191 1.00000
  O9 O 0.74004 0.86191 0.36191 1.00000
  O10 O 0.74004 0.36191 0.13809 1.00000
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