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In2Ag12Au5

Alexandria ALEX

Alex-ID: agm003370368 · Space group: C2/m (#12)

Basic Information

Formula
In2Ag12Au5
Alex-ID
agm003370368
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.82
ų
Cell a
8.3240
Å
Cell b
7.6577
Å
Cell c
7.0217
Å
α angle
83.09
°
β angle
90.00
°
γ angle
122.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Ag12Au5
In
2.00 · 10.5%
Ag
12.00 · 63.2%
Au
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-55.5214
eV
Raw total energy
-55.5214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_26_spg12

Decomposition

Ag7Au2 Ag InAu

Computed at

2022-02-06 10:38:39.565243

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: agm003370368).

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 agm003370368
data_agm003370368
_cell_length_a     8.32398
_cell_length_b     7.65770
_cell_length_c     7.02166
_cell_angle_alpha  83.08870
_cell_angle_beta   90.00000
_cell_angle_gamma  122.92248
_cell_volume       371.82030
_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 0.76094 1.00000 1.00000 1.00000
  In2 In 0.23906 0.00000 0.00000 1.00000
  Ag1 Ag 0.12839 0.25678 0.13258 1.00000
  Ag2 Ag 0.07204 0.51280 0.81311 1.00000
  Ag3 Ag 0.44076 0.51280 0.81311 1.00000
  Ag4 Ag 0.17677 0.78997 0.42957 1.00000
  Ag5 Ag 0.61320 0.78997 0.42957 1.00000
  Ag6 Ag 0.44597 0.89194 0.71634 1.00000
  Ag7 Ag 0.55403 0.10806 0.28366 1.00000
  Ag8 Ag 0.82323 0.21003 0.57043 1.00000
  Ag9 Ag 0.38680 0.21003 0.57043 1.00000
  Ag10 Ag 0.92796 0.48720 0.18689 1.00000
  Ag11 Ag 0.55924 0.48720 0.18689 1.00000
  Ag12 Ag 0.87161 0.74322 0.86742 1.00000
  Au1 Au 0.22394 0.44789 0.47891 1.00000
  Au2 Au 0.35314 0.70629 0.10991 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.64686 0.29371 0.89009 1.00000
  Au5 Au 0.77606 0.55211 0.52109 1.00000
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