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La3(SbAu)4

Alexandria ALEX

Alex-ID: agm005708098 · Space group: Immm (#71)

Basic Information

Formula
La3(SbAu)4
Alex-ID
agm005708098
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
294.04
ų
Cell a
4.6250
Å
Cell b
4.3412
Å
Cell c
14.9843
Å
α angle
98.33
°
β angle
98.88
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1733
eV/atom
Formation energy
-0.7036
eV/atom
Corrected total energy
-52.1212
eV
Raw total energy
-52.1212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5144
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

LaAu6 Sb2Au La3Sb4Au3

Computed at

2023-06-29 22:30:47.069492

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: agm005708098).

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 agm005708098
data_agm005708098
_cell_length_a     4.62503
_cell_length_b     4.34118
_cell_length_c     14.98426
_cell_angle_alpha  98.32907
_cell_angle_beta   98.87787
_cell_angle_gamma  90.00000
_cell_volume       294.03857
_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 0.35062 0.85062 0.70124 1.00000
  La2 La 0.64938 0.14938 0.29876 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.80818 0.30818 0.61636 1.00000
  Sb2 Sb 0.44584 0.44584 0.89167 1.00000
  Sb3 Sb 0.55416 0.55416 0.10833 1.00000
  Sb4 Sb 0.19182 0.69182 0.38364 1.00000
  Au1 Au 0.25561 0.25561 0.51122 1.00000
  Au2 Au 0.10015 0.60015 0.20029 1.00000
  Au3 Au 0.89985 0.39985 0.79971 1.00000
  Au4 Au 0.74439 0.74439 0.48878 1.00000
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