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Cd2In5Pb12

Alexandria ALEX

Alex-ID: agm005648601 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cd2In5Pb12
Alex-ID
agm005648601
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
579.18
ų
Cell a
5.7132
Å
Cell b
10.8543
Å
Cell c
10.8543
Å
α angle
62.00
°
β angle
78.91
°
γ angle
78.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2In5Pb12
Cd
2.00 · 10.5%
In
5.00 · 26.3%
Pb
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
0.0692
eV/atom
Corrected total energy
-58.8808
eV
Raw total energy
-58.8808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_46_spg12

Decomposition

Cd4In3 CdIn6 Pb

Computed at

2023-06-23 03:44:07.113873

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: agm005648601).

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 agm005648601
data_agm005648601
_cell_length_a     5.71323
_cell_length_b     10.85429
_cell_length_c     10.85429
_cell_angle_alpha  62.00320
_cell_angle_beta   78.91145
_cell_angle_gamma  78.91145
_cell_volume       579.18230
_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 0.24907 0.75093 1.00000
  Cd2 Cd 1.00000 0.75093 0.24907 1.00000
  In1 In 0.37091 0.19471 0.19471 1.00000
  In2 In 0.79421 0.30128 0.30128 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.20579 0.69872 0.69872 1.00000
  In5 In 0.62909 0.80529 0.80529 1.00000
  Pb1 Pb 0.05697 0.90348 0.90348 1.00000
  Pb2 Pb 0.20413 0.54702 0.05707 1.00000
  Pb3 Pb 0.20413 0.05707 0.54702 1.00000
  Pb4 Pb 0.60993 0.63920 0.17541 1.00000
  Pb5 Pb 0.60993 0.17541 0.63920 1.00000
  Pb6 Pb 0.19050 0.41587 0.41587 1.00000
  Pb7 Pb 0.80950 0.58413 0.58413 1.00000
  Pb8 Pb 0.39007 0.36080 0.82459 1.00000
  Pb9 Pb 0.39007 0.82459 0.36080 1.00000
  Pb10 Pb 0.79587 0.45298 0.94293 1.00000
  Pb11 Pb 0.79587 0.94293 0.45298 1.00000
  Pb12 Pb 0.94303 0.09652 0.09652 1.00000
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