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La3Au4

Alexandria ALEX

Alex-ID: agm005485734 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La3Au4
Alex-ID
agm005485734
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
187.73
ų
Cell a
12.0673
Å
Cell b
12.0673
Å
Cell c
12.0673
Å
α angle
160.92
°
β angle
160.92
°
γ angle
27.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Au4
La
3.00 · 42.9%
Au
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1564
eV/atom
Formation energy
-0.6843
eV/atom
Corrected total energy
-32.6819
eV
Raw total energy
-32.6819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
3.9680
Total magnetisation
1.0023
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

La3Au4

Computed at

2023-03-18 00:02:47.610655

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: agm005485734).

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 agm005485734
data_agm005485734
_cell_length_a     12.06734
_cell_length_b     12.06734
_cell_length_c     12.06734
_cell_angle_alpha  160.91816
_cell_angle_beta   160.91816
_cell_angle_gamma  27.11354
_cell_volume       187.73265
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.30628 0.30628 0.00000 1.00000
  La3 La 0.69372 0.69372 0.00000 1.00000
  Au1 Au 0.13833 0.13833 0.00000 1.00000
  Au2 Au 0.43648 0.43648 0.00000 1.00000
  Au3 Au 0.56352 0.56352 0.00000 1.00000
  Au4 Au 0.86167 0.86167 0.00000 1.00000
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