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La3Ge3Au8

Alexandria ALEX

Alex-ID: agm005685233 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La3Ge3Au8
Alex-ID
agm005685233
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.73
ų
Cell a
4.7092
Å
Cell b
8.8699
Å
Cell c
8.5546
Å
α angle
64.14
°
β angle
74.02
°
γ angle
74.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ge3Au8
La
3.00 · 21.4%
Ge
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.6233
eV/atom
Corrected total energy
-63.5792
eV
Raw total energy
-63.5792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

La(GeAu)2 La14Au51 LaGeAu

Computed at

2023-06-29 10:34:35.247841

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: agm005685233).

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 agm005685233
data_agm005685233
_cell_length_a     4.70918
_cell_length_b     8.86990
_cell_length_c     8.55456
_cell_angle_alpha  64.14178
_cell_angle_beta   74.02346
_cell_angle_gamma  74.60581
_cell_volume       304.72887
_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 0.29889 0.70872 0.69349 1.00000
  La2 La 0.70111 0.29128 0.30651 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Ge2 Ge 0.66757 0.68679 0.97807 1.00000
  Ge3 Ge 0.33243 0.31321 0.02193 1.00000
  Au1 Au 0.13066 0.15869 0.57998 1.00000
  Au2 Au 0.86934 0.84131 0.42002 1.00000
  Au3 Au 0.85697 0.42056 0.86550 1.00000
  Au4 Au 0.14303 0.57944 0.13450 1.00000
  Au5 Au 0.50645 0.67925 0.30784 1.00000
  Au6 Au 0.49355 0.32075 0.69216 1.00000
  Au7 Au 0.34700 0.02614 0.27987 1.00000
  Au8 Au 0.65300 0.97386 0.72013 1.00000
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