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La3(GaAu)4

Alexandria ALEX

Alex-ID: agm005708038 · Space group: Immm (#71)

Basic Information

Formula
La3(GaAu)4
Alex-ID
agm005708038
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
256.53
ų
Cell a
4.4657
Å
Cell b
4.2304
Å
Cell c
13.9230
Å
α angle
98.74
°
β angle
99.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(GaAu)4
La
3.00 · 27.3%
Ga
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.7319
eV/atom
Corrected total energy
-48.0602
eV
Raw total energy
-48.0602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

LaGaAu La(GaAu)2

Computed at

2023-06-29 20:01:19.675329

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: agm005708038).

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 agm005708038
data_agm005708038
_cell_length_a     4.46572
_cell_length_b     4.23038
_cell_length_c     13.92302
_cell_angle_alpha  98.73822
_cell_angle_beta   99.22848
_cell_angle_gamma  90.00000
_cell_volume       256.53087
_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 0.34973 0.84973 0.69945 1.00000
  La2 La 0.65027 0.15027 0.30055 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.25143 0.25143 0.50286 1.00000
  Ga2 Ga 0.09844 0.59844 0.19687 1.00000
  Ga3 Ga 0.90156 0.40156 0.80313 1.00000
  Ga4 Ga 0.74857 0.74857 0.49714 1.00000
  Au1 Au 0.80667 0.30667 0.61333 1.00000
  Au2 Au 0.44841 0.44841 0.89682 1.00000
  Au3 Au 0.55159 0.55159 0.10318 1.00000
  Au4 Au 0.19333 0.69333 0.38667 1.00000
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