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La3(SnAu)4

Alexandria ALEX

Alex-ID: agm005706978 · Space group: Immm (#71)

Basic Information

Formula
La3(SnAu)4
Alex-ID
agm005706978
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
281.71
ų
Cell a
4.5336
Å
Cell b
7.7176
Å
Cell c
9.2119
Å
α angle
114.76
°
β angle
104.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(SnAu)4
La
3.00 · 27.3%
Sn
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
-0.6569
eV/atom
Corrected total energy
-51.1294
eV
Raw total energy
-51.1294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_73_spg71

Decomposition

La(SnAu)2 LaSnAu

Computed at

2023-06-29 22:55:05.686067

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: agm005706978).

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 agm005706978
data_agm005706978
_cell_length_a     4.53357
_cell_length_b     7.71758
_cell_length_c     9.21188
_cell_angle_alpha  114.76469
_cell_angle_beta   104.24520
_cell_angle_gamma  90.00000
_cell_volume       281.71492
_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 0.12451 0.12451 0.24902 1.00000
  La2 La 0.87549 0.87549 0.75098 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.33779 0.13917 0.67558 1.00000
  Sn2 Sn 0.66221 0.46360 0.32442 1.00000
  Sn3 Sn 0.66221 0.86083 0.32442 1.00000
  Sn4 Sn 0.33779 0.53640 0.67558 1.00000
  Au1 Au 0.21574 0.71574 0.43148 1.00000
  Au2 Au 0.78426 0.28426 0.56852 1.00000
  Au3 Au 0.50000 0.81392 1.00000 1.00000
  Au4 Au 0.50000 0.18608 0.00000 1.00000
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