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LaSbAu2

Alexandria ALEX

Alex-ID: agm005651908 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
LaSbAu2
Alex-ID
agm005651908
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
387.89
ų
Cell a
4.9969
Å
Cell b
6.9137
Å
Cell c
11.2277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSbAu2
La
4.00 · 25.0%
Sb
4.00 · 25.0%
Au
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
-0.7126
eV/atom
Corrected total energy
-73.8194
eV
Raw total energy
-73.8194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0499
eV
DOS at Fermi level
4.8584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7613_spg62

Decomposition

LaAu6 La14Au51 La3Sb4Au3

Computed at

2023-07-13 11:36:02.396684

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: agm005651908).

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 agm005651908
data_agm005651908
_cell_length_a     4.99693
_cell_length_b     6.91374
_cell_length_c     11.22767
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       387.88778
_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 0.24978 0.25000 0.08184 1.00000
  La2 La 0.74978 0.75000 0.41816 1.00000
  La3 La 0.75022 0.75000 0.91816 1.00000
  La4 La 0.25022 0.25000 0.58184 1.00000
  Sb1 Sb 0.74999 0.25000 0.36781 1.00000
  Sb2 Sb 0.24999 0.75000 0.13219 1.00000
  Sb3 Sb 0.25001 0.75000 0.63219 1.00000
  Sb4 Sb 0.75001 0.25000 0.86781 1.00000
  Au1 Au 0.74980 0.99860 0.15973 1.00000
  Au2 Au 0.24980 0.00140 0.34027 1.00000
  Au3 Au 0.25020 0.49860 0.84027 1.00000
  Au4 Au 0.75020 0.50140 0.65973 1.00000
  Au5 Au 0.25020 0.00140 0.84027 1.00000
  Au6 Au 0.75020 0.99860 0.65973 1.00000
  Au7 Au 0.74980 0.50140 0.15973 1.00000
  Au8 Au 0.24980 0.49860 0.34027 1.00000
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