Navigation

HEAS Data Platform · Materials Science Database

La3Sn3Au8

Alexandria ALEX

Alex-ID: agm005686868 · Space group: C2/m (#12)

Basic Information

Formula
La3Sn3Au8
Alex-ID
agm005686868
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.17
ų
Cell a
4.8308
Å
Cell b
8.9944
Å
Cell c
8.7935
Å
α angle
64.73
°
β angle
74.06
°
γ angle
74.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sn3Au8
La
3.00 · 21.4%
Sn
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.6497
eV/atom
Corrected total energy
-62.1061
eV
Raw total energy
-62.1061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

La3Sn5Au6 La14Au51 SnAu

Computed at

2023-06-29 12:20:20.038845

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: agm005686868).

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 agm005686868
data_agm005686868
_cell_length_a     4.83082
_cell_length_b     8.99441
_cell_length_c     8.79353
_cell_angle_alpha  64.73436
_cell_angle_beta   74.05702
_cell_angle_gamma  74.42225
_cell_volume       327.17271
_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 0.30049 0.71633 0.68270 1.00000
  La2 La 0.69951 0.28367 0.31730 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.66494 0.69122 0.97889 1.00000
  Sn3 Sn 0.33506 0.30878 0.02111 1.00000
  Au1 Au 0.13600 0.14461 0.58338 1.00000
  Au2 Au 0.86400 0.85539 0.41662 1.00000
  Au3 Au 0.85782 0.42546 0.85890 1.00000
  Au4 Au 0.14218 0.57454 0.14110 1.00000
  Au5 Au 0.50227 0.67931 0.31615 1.00000
  Au6 Au 0.49773 0.32069 0.68385 1.00000
  Au7 Au 0.34632 0.01756 0.28980 1.00000
  Au8 Au 0.65368 0.98244 0.71020 1.00000
Get direct link