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Sc2Cd3Pb

Alexandria ALEX

Alex-ID: agm005807538 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Cd3Pb
Alex-ID
agm005807538
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.56
ų
Cell a
4.4449
Å
Cell b
7.3125
Å
Cell c
10.1072
Å
α angle
116.12
°
β angle
90.00
°
γ angle
107.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Cd3Pb
Sc
4.00 · 33.3%
Cd
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.1949
eV/atom
Corrected total energy
-40.6225
eV
Raw total energy
-40.6225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0378
eV
DOS at Fermi level
8.2122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_860_spg12

Decomposition

Sc6Pb5 Sc2Cd5Pb ScCd3

Computed at

2023-08-24 18:08:09.641757

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: agm005807538).

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 agm005807538
data_agm005807538
_cell_length_a     4.44490
_cell_length_b     7.31247
_cell_length_c     10.10716
_cell_angle_alpha  116.11904
_cell_angle_beta   90.00005
_cell_angle_gamma  107.69356
_cell_volume       277.55549
_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
  Sc1 Sc 0.52615 0.05229 0.85314 1.00000
  Sc2 Sc 0.47385 0.94771 0.14686 1.00000
  Sc3 Sc 0.79125 0.58249 0.14114 1.00000
  Sc4 Sc 0.20875 0.41751 0.85886 1.00000
  Cd1 Cd 0.28628 0.57257 0.61522 1.00000
  Cd2 Cd 0.95861 0.91721 0.62061 1.00000
  Cd3 Cd 0.62035 0.24070 0.61750 1.00000
  Cd4 Cd 0.37965 0.75930 0.38250 1.00000
  Cd5 Cd 0.04139 0.08279 0.37939 1.00000
  Cd6 Cd 0.71372 0.42743 0.38478 1.00000
  Pb1 Pb 0.87148 0.74297 0.89729 1.00000
  Pb2 Pb 0.12852 0.25703 0.10271 1.00000
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