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In2GaSb2Au7

Alexandria ALEX

Alex-ID: agm004593239 · Space group: C2/m (#12)

Basic Information

Formula
In2GaSb2Au7
Alex-ID
agm004593239
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.52
ų
Cell a
4.1192
Å
Cell b
4.1192
Å
Cell c
16.7522
Å
α angle
78.80
°
β angle
78.80
°
γ angle
87.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2GaSb2Au7
In
2.00 · 16.7%
Ga
1.00 · 8.3%
Sb
2.00 · 16.7%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-0.0461
eV/atom
Corrected total energy
-40.3079
eV
Raw total energy
-40.3079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
3.4206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_158_spg139

Decomposition

InAu7 InSbAu2 GaAu2 Sb2Au

Computed at

2022-06-25 12:26:40.846724

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: agm004593239).

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 agm004593239
data_agm004593239
_cell_length_a     4.11924
_cell_length_b     4.11924
_cell_length_c     16.75215
_cell_angle_alpha  78.80455
_cell_angle_beta   78.80455
_cell_angle_gamma  87.23070
_cell_volume       273.52142
_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 0.68377 0.68377 0.74557 1.00000
  In2 In 0.31623 0.31623 0.25443 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.68965 0.68965 0.42178 1.00000
  Sb2 Sb 0.31035 0.31035 0.57822 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.18642 0.18642 0.42153 1.00000
  Au3 Au 0.81358 0.81358 0.57847 1.00000
  Au4 Au 0.90582 0.40586 0.13310 1.00000
  Au5 Au 0.40586 0.90582 0.13310 1.00000
  Au6 Au 0.59414 0.09418 0.86690 1.00000
  Au7 Au 0.09418 0.59414 0.86690 1.00000
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