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AcIn2Si2Au7

Alexandria ALEX

Alex-ID: agm004591908 · Space group: C2/m (#12)

Basic Information

Formula
AcIn2Si2Au7
Alex-ID
agm004591908
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.44
ų
Cell a
4.6742
Å
Cell b
4.6742
Å
Cell c
12.8043
Å
α angle
90.28
°
β angle
90.28
°
γ angle
97.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcIn2Si2Au7
Ac
1.00 · 8.3%
In
2.00 · 16.7%
Si
2.00 · 16.7%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-0.2405
eV/atom
Corrected total energy
-46.3218
eV
Raw total energy
-46.3218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
3.5162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_163_spg12

Decomposition

InAu2 InAu Ac(SiAu2)2

Computed at

2022-06-26 04:57:22.994847

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: agm004591908).

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 agm004591908
data_agm004591908
_cell_length_a     4.67419
_cell_length_b     4.67419
_cell_length_c     12.80434
_cell_angle_alpha  90.27732
_cell_angle_beta   90.27732
_cell_angle_gamma  97.36107
_cell_volume       277.43713
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  In1 In 0.85950 0.85950 0.37663 1.00000
  In2 In 0.14050 0.14050 0.62337 1.00000
  Si1 Si 0.67747 0.67747 0.76426 1.00000
  Si2 Si 0.32253 0.32253 0.23574 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.33158 0.33158 0.42435 1.00000
  Au3 Au 0.66842 0.66842 0.57565 1.00000
  Au4 Au 0.86074 0.45924 0.18500 1.00000
  Au5 Au 0.45924 0.86074 0.18500 1.00000
  Au6 Au 0.54076 0.13926 0.81500 1.00000
  Au7 Au 0.13926 0.54076 0.81500 1.00000
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