Navigation

HEAS Data Platform · Materials Science Database

La2Sb2Au

Alexandria ALEX

Alex-ID: agm005961758 · Space group: C2/m (#12)

Basic Information

Formula
La2Sb2Au
Alex-ID
agm005961758
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.33
ų
Cell a
4.5279
Å
Cell b
6.4518
Å
Cell c
10.7527
Å
α angle
87.80
°
β angle
77.85
°
γ angle
69.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sb2Au
La
4.00 · 40.0%
Sb
4.00 · 40.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.9681
eV/atom
Corrected total energy
-52.4347
eV
Raw total energy
-52.4347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
5.5622
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

LaSb La14Au51 La3Sb4Au3

Computed at

2023-08-04 08:12:05.592947

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: agm005961758).

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 agm005961758
data_agm005961758
_cell_length_a     4.52788
_cell_length_b     6.45178
_cell_length_c     10.75266
_cell_angle_alpha  87.80438
_cell_angle_beta   77.84560
_cell_angle_gamma  69.45757
_cell_volume       287.33162
_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 0.65995 0.34649 0.33362 1.00000
  La2 La 0.94207 0.22791 0.88795 1.00000
  La3 La 0.34005 0.65351 0.66638 1.00000
  La4 La 0.05793 0.77209 0.11205 1.00000
  Sb1 Sb 0.08759 0.25439 0.57043 1.00000
  Sb2 Sb 0.67422 0.76434 0.88721 1.00000
  Sb3 Sb 0.91241 0.74561 0.42957 1.00000
  Sb4 Sb 0.32578 0.23566 0.11279 1.00000
  Au1 Au 0.63637 0.05371 0.67355 1.00000
  Au2 Au 0.36363 0.94629 0.32645 1.00000
Get direct link