Navigation

HEAS Data Platform · Materials Science Database

La3Sb4Au7

Alexandria ALEX

Alex-ID: agm008728166 · Space group: C2/m (#12)

Basic Information

Formula
La3Sb4Au7
Alex-ID
agm008728166
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.78
ų
Cell a
8.9460
Å
Cell b
8.9460
Å
Cell c
10.1210
Å
α angle
55.83
°
β angle
55.83
°
γ angle
30.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Sb4Au7
La
3.00 · 21.4%
Sb
4.00 · 28.6%
Au
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.6496
eV/atom
Corrected total energy
-63.3081
eV
Raw total energy
-63.3081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0361
eV
DOS at Fermi level
3.9161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_81_spg12

Decomposition

LaAu6 Sb2Au La3Sb4Au3

Computed at

2024-03-07 17:29:40.769975

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: agm008728166).

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 agm008728166
data_agm008728166
_cell_length_a     8.94599
_cell_length_b     8.94599
_cell_length_c     10.12096
_cell_angle_alpha  55.82742
_cell_angle_beta   55.82742
_cell_angle_gamma  30.55647
_cell_volume       334.78212
_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 0.30993 0.30993 0.18465 1.00000
  La2 La 0.69007 0.69007 0.81535 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.65749 0.65749 0.21602 1.00000
  Sb2 Sb 0.34251 0.34251 0.78398 1.00000
  Sb3 Sb 0.86392 0.86392 0.35321 1.00000
  Sb4 Sb 0.13608 0.13608 0.64679 1.00000
  Au1 Au 0.33715 0.33715 0.52092 1.00000
  Au2 Au 0.49707 0.49707 0.82386 1.00000
  Au3 Au 0.85962 0.85962 0.92455 1.00000
  Au4 Au 0.66285 0.66285 0.47908 1.00000
  Au5 Au 0.14038 0.14038 0.07545 1.00000
  Au6 Au 0.00000 0.00000 0.00000 1.00000
  Au7 Au 0.50293 0.50293 0.17614 1.00000
Get direct link