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La3AuO

Alexandria ALEX

Alex-ID: agm003130278 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La3AuO
Alex-ID
agm003130278
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
291.19
ų
Cell a
7.4050
Å
Cell b
7.7861
Å
Cell c
7.3374
Å
α angle
107.27
°
β angle
60.51
°
γ angle
127.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3AuO
Au
2.00 · 20.0%
O
2.00 · 20.0%
La
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-1.5495
eV/atom
Corrected total energy
-61.5305
eV
Raw total energy
-60.1259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
8.8443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3439_spg2

Decomposition

La7Au3 La2O3

Computed at

2016-03-11 02:56:43

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: agm003130278).

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 agm003130278
data_agm003130278
_cell_length_a     7.40500
_cell_length_b     7.78615
_cell_length_c     7.33742
_cell_angle_alpha  107.27446
_cell_angle_beta   60.50690
_cell_angle_gamma  127.74021
_cell_volume       291.18709
_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
  Au1 Au 0.38760 0.74012 0.10948 1.00000
  Au2 Au 0.25661 0.02900 0.78447 1.00000
  O1 O 0.57604 0.49057 0.43715 1.00000
  O2 O 0.06804 0.27847 0.45675 1.00000
  La1 La 0.97243 0.19973 0.17561 1.00000
  La2 La 0.92073 0.64468 0.10673 1.00000
  La3 La 0.30007 0.12089 0.38576 1.00000
  La4 La 0.72341 0.12433 0.78721 1.00000
  La5 La 0.67138 0.56907 0.71840 1.00000
  La6 La 0.34399 0.64813 0.50810 1.00000
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