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La2SnAu3

Alexandria ALEX

Alex-ID: agm017382363 · Space group: Cm (#8)

Basic Information

Formula
La2SnAu3
Alex-ID
agm017382363
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
151.26
ų
Cell a
6.0913
Å
Cell b
6.0913
Å
Cell c
7.5566
Å
α angle
52.82
°
β angle
127.18
°
γ angle
134.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SnAu3
La
2.00 · 33.3%
Sn
1.00 · 16.7%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.8147
eV/atom
Corrected total energy
-28.5779
eV
Raw total energy
-28.5779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

LaAu2 LaSnAu

Computed at

2025-04-14 08:33:18

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: agm017382363).

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 agm017382363
data_agm017382363
_cell_length_a     6.09126
_cell_length_b     6.09126
_cell_length_c     7.55658
_cell_angle_alpha  52.82098
_cell_angle_beta   127.17902
_cell_angle_gamma  134.40612
_cell_volume       151.26282
_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 0.03422 0.96578 0.79426 1.00000
  La2 La 0.96276 0.03724 0.20824 1.00000
  Sn1 Sn 0.66494 0.33506 0.61054 1.00000
  Au1 Au 0.34251 0.65749 0.37937 1.00000
  Au2 Au 0.33354 0.66646 0.80540 1.00000
  Au3 Au 0.66183 0.33817 0.20220 1.00000
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