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LaSnAu

Alexandria ALEX

Alex-ID: agm003147232 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaSnAu
Alex-ID
agm003147232
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.87
ų
Cell a
4.8231
Å
Cell b
4.8230
Å
Cell c
9.1142
Å
α angle
90.00
°
β angle
74.69
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSnAu
Au
2.00 · 33.3%
Sn
2.00 · 33.3%
La
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-0.7591
eV/atom
Corrected total energy
-28.9696
eV
Raw total energy
-28.9696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
1.6283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_658_spg166

Decomposition

LaSnAu

Computed at

2015-04-27 19:59:40

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: agm003147232).

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 agm003147232
data_agm003147232
_cell_length_a     4.82312
_cell_length_b     4.82301
_cell_length_c     9.11422
_cell_angle_alpha  89.99701
_cell_angle_beta   74.69310
_cell_angle_gamma  119.99968
_cell_volume       174.87050
_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
  Au1 Au 0.10259 0.29302 0.56500 1.00000
  Au2 Au 0.55424 0.51878 0.88771 1.00000
  Sn1 Sn 0.82928 0.65636 0.47462 1.00000
  Sn2 Sn 0.82764 0.15548 0.97804 1.00000
  La1 La 0.32844 0.90592 0.72634 1.00000
  La2 La 0.32841 0.40588 0.22635 1.00000
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