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La3In3Ge2Au9

Alexandria ALEX

Alex-ID: agm009354774 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
La3In3Ge2Au9
Alex-ID
agm009354774
Elements
4
Sites
17
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
377.13
ų
Cell a
10.4152
Å
Cell b
10.4152
Å
Cell c
4.0144
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3In3Ge2Au9
La
3.00 · 17.6%
In
3.00 · 17.6%
Ge
2.00 · 11.8%
Au
9.00 · 52.9%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-0.5077
eV/atom
Corrected total energy
-70.4535
eV
Raw total energy
-70.4535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D9_14_spg189

Decomposition

La(GeAu)2 La14Au51 In2Au LaGeAu

Computed at

2024-03-15 00:57:20.609003

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: agm009354774).

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 agm009354774
data_agm009354774
_cell_length_a     10.41524
_cell_length_b     10.41524
_cell_length_c     4.01445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       377.13372
_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 0.40792 0.00000 0.50000 1.00000
  La2 La 0.00000 0.40792 0.50000 1.00000
  La3 La 0.59208 0.59208 0.50000 1.00000
  In1 In 0.77192 0.00000 0.50000 1.00000
  In2 In 0.00000 0.77192 0.50000 1.00000
  In3 In 0.22808 0.22808 0.50000 1.00000
  Ge1 Ge 0.33333 0.66667 0.50000 1.00000
  Ge2 Ge 0.66667 0.33333 0.50000 1.00000
  Au1 Au 0.83554 0.53368 0.00000 1.00000
  Au2 Au 0.46632 0.30186 0.00000 1.00000
  Au3 Au 0.69814 0.16446 0.00000 1.00000
  Au4 Au 0.30186 0.46632 0.00000 1.00000
  Au5 Au 0.16446 0.69814 0.00000 1.00000
  Au6 Au 0.53368 0.83554 0.00000 1.00000
  Au7 Au 0.17535 0.00000 0.00000 1.00000
  Au8 Au 0.00000 0.17535 0.00000 1.00000
  Au9 Au 0.82465 0.82465 0.00000 1.00000
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