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La2Ga13Au6

Alexandria ALEX

Alex-ID: agm007932002 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Ga13Au6
Alex-ID
agm007932002
Elements
3
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.14
ų
Cell a
8.3270
Å
Cell b
8.3270
Å
Cell c
14.3871
Å
α angle
55.07
°
β angle
55.07
°
γ angle
31.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ga13Au6
La
2.00 · 9.5%
Ga
13.00 · 61.9%
Au
6.00 · 28.6%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.3689
eV/atom
Corrected total energy
-76.6476
eV
Raw total energy
-76.6476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C13_3_spg12

Decomposition

La2Ga5Au3 LaGa3Au Ga2Au

Computed at

2024-03-04 20:01:05.097915

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: agm007932002).

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 agm007932002
data_agm007932002
_cell_length_a     8.32704
_cell_length_b     8.32704
_cell_length_c     14.38707
_cell_angle_alpha  55.06820
_cell_angle_beta   55.06820
_cell_angle_gamma  31.07733
_cell_volume       414.13827
_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 0.11659 0.11659 0.71971 1.00000
  La2 La 0.88341 0.88341 0.28029 1.00000
  Ga1 Ga 0.34456 0.34456 0.45632 1.00000
  Ga2 Ga 0.34015 0.34015 0.66548 1.00000
  Ga3 Ga 0.82797 0.82797 0.89284 1.00000
  Ga4 Ga 0.32026 0.32026 0.17424 1.00000
  Ga5 Ga 0.46888 0.46888 0.91424 1.00000
  Ga6 Ga 0.65544 0.65544 0.54368 1.00000
  Ga7 Ga 0.02428 0.02428 0.38519 1.00000
  Ga8 Ga 0.65985 0.65985 0.33452 1.00000
  Ga9 Ga 0.00000 0.00000 0.00000 1.00000
  Ga10 Ga 0.53112 0.53112 0.08576 1.00000
  Ga11 Ga 0.17203 0.17203 0.10716 1.00000
  Ga12 Ga 0.97572 0.97572 0.61481 1.00000
  Ga13 Ga 0.67974 0.67974 0.82576 1.00000
  Au1 Au 0.54507 0.54507 0.25906 1.00000
  Au2 Au 0.45493 0.45493 0.74094 1.00000
  Au3 Au 0.21497 0.21497 0.89776 1.00000
  Au4 Au 0.82110 0.82110 0.57105 1.00000
  Au5 Au 0.17890 0.17890 0.42895 1.00000
  Au6 Au 0.78503 0.78503 0.10224 1.00000
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