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InPb12Au7

Alexandria ALEX

Alex-ID: agm005778041 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
InPb12Au7
Alex-ID
agm005778041
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
540.64
ų
Cell a
6.0743
Å
Cell b
9.1607
Å
Cell c
10.9485
Å
α angle
104.10
°
β angle
109.59
°
γ angle
97.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPb12Au7
In
1.00 · 5.0%
Pb
12.00 · 60.0%
Au
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0636
eV/atom
Formation energy
-0.0381
eV/atom
Corrected total energy
-70.9732
eV
Raw total energy
-70.9732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
8.9857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_121_spg2

Decomposition

InPbAu2 Pb2Au In2Au

Computed at

2023-07-15 22:37:53.756613

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: agm005778041).

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 agm005778041
data_agm005778041
_cell_length_a     6.07426
_cell_length_b     9.16071
_cell_length_c     10.94855
_cell_angle_alpha  104.10221
_cell_angle_beta   109.58976
_cell_angle_gamma  97.81483
_cell_volume       540.64044
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.20681 0.56439 0.18118 1.00000
  Pb2 Pb 0.95131 0.18371 0.57425 1.00000
  Pb3 Pb 0.69559 0.71104 0.07510 1.00000
  Pb4 Pb 0.46252 0.97237 0.28425 1.00000
  Pb5 Pb 0.41004 0.31426 0.49487 1.00000
  Pb6 Pb 0.16254 0.61649 0.68515 1.00000
  Pb7 Pb 0.83746 0.38350 0.31485 1.00000
  Pb8 Pb 0.58996 0.68574 0.50513 1.00000
  Pb9 Pb 0.53748 0.02763 0.71575 1.00000
  Pb10 Pb 0.30441 0.28896 0.92490 1.00000
  Pb11 Pb 0.04869 0.81629 0.42575 1.00000
  Pb12 Pb 0.79319 0.43561 0.81882 1.00000
  Au1 Au 0.18230 0.72393 0.97518 1.00000
  Au2 Au 0.95839 0.05706 0.27039 1.00000
  Au3 Au 0.68066 0.73382 0.79598 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.31934 0.26618 0.20402 1.00000
  Au6 Au 0.04161 0.94294 0.72961 1.00000
  Au7 Au 0.81770 0.27607 0.02482 1.00000
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