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CdIn2Pb2Au7

Alexandria ALEX

Alex-ID: agm004592298 · Space group: C2/m (#12)

Basic Information

Formula
CdIn2Pb2Au7
Alex-ID
agm004592298
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.49
ų
Cell a
4.1727
Å
Cell b
4.1727
Å
Cell c
15.7468
Å
α angle
85.52
°
β angle
85.52
°
γ angle
89.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdIn2Pb2Au7
Cd
1.00 · 8.3%
In
2.00 · 16.7%
Pb
2.00 · 16.7%
Au
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-0.0690
eV/atom
Corrected total energy
-37.6492
eV
Raw total energy
-37.6492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

InPbAu2 CdAu3

Computed at

2022-06-25 09:35:39.581161

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: agm004592298).

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 agm004592298
data_agm004592298
_cell_length_a     4.17266
_cell_length_b     4.17266
_cell_length_c     15.74683
_cell_angle_alpha  85.51538
_cell_angle_beta   85.51538
_cell_angle_gamma  89.76937
_cell_volume       272.49328
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.57135 0.57135 0.73883 1.00000
  In2 In 0.42865 0.42865 0.26117 1.00000
  Pb1 Pb 0.87720 0.87720 0.38451 1.00000
  Pb2 Pb 0.12280 0.12280 0.61549 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.34309 0.34309 0.43832 1.00000
  Au3 Au 0.65691 0.65691 0.56168 1.00000
  Au4 Au 0.96225 0.46031 0.13823 1.00000
  Au5 Au 0.46031 0.96225 0.13823 1.00000
  Au6 Au 0.53969 0.03775 0.86177 1.00000
  Au7 Au 0.03775 0.53969 0.86177 1.00000
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