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InGeAu3

Alexandria ALEX

Alex-ID: agm005759982 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
InGeAu3
Alex-ID
agm005759982
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
210.82
ų
Cell a
5.0929
Å
Cell b
5.7639
Å
Cell c
7.2725
Å
α angle
90.00
°
β angle
90.00
°
γ angle
80.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InGeAu3
In
2.00 · 20.0%
Ge
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.0287
eV/atom
Corrected total energy
-34.7249
eV
Raw total energy
-34.7249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
3.3473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5696_spg11

Decomposition

InAu2 In3Au10 Ge

Computed at

2023-07-04 01:15:56.029695

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: agm005759982).

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 agm005759982
data_agm005759982
_cell_length_a     5.09289
_cell_length_b     5.76394
_cell_length_c     7.27248
_cell_angle_alpha  90.00003
_cell_angle_beta   89.99997
_cell_angle_gamma  80.93020
_cell_volume       210.81530
_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 0.64444 0.92378 0.25000 1.00000
  In2 In 0.35556 0.07622 0.75000 1.00000
  Ge1 Ge 0.06085 0.33443 0.25000 1.00000
  Ge2 Ge 0.93915 0.66557 0.75000 1.00000
  Au1 Au 0.83766 0.21321 0.94609 1.00000
  Au2 Au 0.16234 0.78679 0.44609 1.00000
  Au3 Au 0.46657 0.55209 0.75000 1.00000
  Au4 Au 0.53343 0.44791 0.25000 1.00000
  Au5 Au 0.16234 0.78679 0.05391 1.00000
  Au6 Au 0.83766 0.21321 0.55391 1.00000
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