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In(Sb2Au)4

Alexandria ALEX

Alex-ID: agm097306801 · Space group: P1 (#1)

Basic Information

Formula
In(Sb2Au)4
Alex-ID
agm097306801
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
370.69
ų
Cell a
4.6628
Å
Cell b
10.3787
Å
Cell c
8.8815
Å
α angle
66.61
°
β angle
97.79
°
γ angle
76.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(Sb2Au)4
In
1.00 · 7.7%
Sb
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
0.0375
eV/atom
Corrected total energy
-48.3704
eV
Raw total energy
-48.3703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_807_spg44

Decomposition

In2Au Sb2Au Sb

Computed at

2025-06-16 03:58:21

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: agm097306801).

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 agm097306801
data_agm097306801
_cell_length_a     4.66276
_cell_length_b     10.37873
_cell_length_c     8.88148
_cell_angle_alpha  66.61215
_cell_angle_beta   97.79166
_cell_angle_gamma  76.43808
_cell_volume       370.68651
_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
  In1 In 0.25126 0.09319 0.97917 1.00000
  Sb1 Sb 0.71357 0.29047 0.01889 1.00000
  Sb2 Sb 0.80295 0.67288 0.25791 1.00000
  Sb3 Sb 0.64906 0.68298 0.74583 1.00000
  Sb4 Sb 0.80085 0.12071 0.63107 1.00000
  Sb5 Sb 0.60504 0.89139 0.38220 1.00000
  Sb6 Sb 0.21651 0.26201 0.38287 1.00000
  Sb7 Sb 0.39439 0.48383 0.66078 1.00000
  Sb8 Sb 0.29109 0.69848 0.00271 1.00000
  Au1 Au 0.78185 0.92750 0.94961 1.00000
  Au2 Au 0.09684 0.45753 0.04277 1.00000
  Au3 Au 0.85720 0.40028 0.53052 1.00000
  Au4 Au 0.03940 0.01875 0.41566 1.00000
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