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Ga2SbAu10

Alexandria ALEX

Alex-ID: agm003386232 · Space group: Fmmm (#69)

Basic Information

Formula
Ga2SbAu10
Alex-ID
agm003386232
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
252.51
ų
Cell a
6.0455
Å
Cell b
7.1113
Å
Cell c
7.1583
Å
α angle
79.66
°
β angle
65.02
°
γ angle
64.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2SbAu10
Ga
2.00 · 15.4%
Sb
1.00 · 7.7%
Au
10.00 · 76.9%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
0.0201
eV/atom
Corrected total energy
-42.6934
eV
Raw total energy
-42.6934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

SbAu GaAu2 Au

Computed at

2022-02-12 11:20:38.186579

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: agm003386232).

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 agm003386232
data_agm003386232
_cell_length_a     6.04552
_cell_length_b     7.11130
_cell_length_c     7.15835
_cell_angle_alpha  79.65984
_cell_angle_beta   65.02200
_cell_angle_gamma  64.84530
_cell_volume       252.50836
_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
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.32959 0.66209 0.67874 1.00000
  Au2 Au 0.67041 0.33791 0.32126 1.00000
  Au3 Au 0.99167 0.33791 0.67874 1.00000
  Au4 Au 0.00833 0.66209 0.32126 1.00000
  Au5 Au 0.00000 0.00000 0.50000 1.00000
  Au6 Au 0.50000 0.00000 0.50000 1.00000
  Au7 Au 0.27735 0.22885 0.21644 1.00000
  Au8 Au 0.72265 0.77115 0.78356 1.00000
  Au9 Au 0.50620 0.77115 0.21644 1.00000
  Au10 Au 0.49380 0.22885 0.78356 1.00000
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