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LaSn3Au2

Alexandria ALEX

Alex-ID: agm005866089 · Space group: C2/m (#12)

Basic Information

Formula
LaSn3Au2
Alex-ID
agm005866089
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.48
ų
Cell a
4.5917
Å
Cell b
8.8556
Å
Cell c
9.8714
Å
α angle
52.35
°
β angle
76.55
°
γ angle
74.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSn3Au2
La
2.00 · 16.7%
Sn
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.4753
eV/atom
Corrected total energy
-52.6849
eV
Raw total energy
-52.6849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1378
eV
DOS at Fermi level
3.5109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_846_spg12

Decomposition

LaSn3 Sn2Au La(SnAu)2

Computed at

2023-08-25 03:56:18.915205

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: agm005866089).

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 agm005866089
data_agm005866089
_cell_length_a     4.59168
_cell_length_b     8.85563
_cell_length_c     9.87140
_cell_angle_alpha  52.34796
_cell_angle_beta   76.55128
_cell_angle_gamma  74.97430
_cell_volume       305.48258
_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 0.87465 0.13268 0.11802 1.00000
  La2 La 0.12535 0.86732 0.88198 1.00000
  Sn1 Sn 0.32219 0.49973 0.85589 1.00000
  Sn2 Sn 0.96580 0.38742 0.68098 1.00000
  Sn3 Sn 0.65715 0.12990 0.55579 1.00000
  Sn4 Sn 0.34285 0.87010 0.44421 1.00000
  Sn5 Sn 0.03420 0.61258 0.31902 1.00000
  Sn6 Sn 0.67781 0.50027 0.14411 1.00000
  Au1 Au 0.49750 0.16998 0.83503 1.00000
  Au2 Au 0.50250 0.83002 0.16497 1.00000
  Au3 Au 0.79704 0.74332 0.66259 1.00000
  Au4 Au 0.20296 0.25668 0.33741 1.00000
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