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CdPb5Se6

Alexandria ALEX

Alex-ID: agm006137129 · Space group: C2/m (#12)

Basic Information

Formula
CdPb5Se6
Alex-ID
agm006137129
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.32
ų
Cell a
7.5296
Å
Cell b
7.5196
Å
Cell c
7.5021
Å
α angle
59.92
°
β angle
80.33
°
γ angle
70.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPb5Se6
Pb
5.00 · 41.7%
Se
6.00 · 50.0%
Cd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.5411
eV/atom
Corrected total energy
-46.9023
eV
Raw total energy
-46.9023
eV

Electronic Structure

Indirect band gap
0.7958
eV
Direct band gap
0.8101
eV
DOS at Fermi level
-0.0192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

PbSe CdSe

Computed at

2023-09-07 06:42:59.484950

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: agm006137129).

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 agm006137129
data_agm006137129
_cell_length_a     7.52964
_cell_length_b     7.51963
_cell_length_c     7.50208
_cell_angle_alpha  59.92257
_cell_angle_beta   80.33156
_cell_angle_gamma  70.42083
_cell_volume       346.32005
_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
  Pb1 Pb 0.50000 0.16628 0.66744 1.00000
  Pb2 Pb 0.00000 0.33239 0.33521 1.00000
  Pb3 Pb 0.50000 0.50000 0.00000 1.00000
  Pb4 Pb 1.00000 0.66761 0.66479 1.00000
  Pb5 Pb 0.50000 0.83372 0.33256 1.00000
  Se1 Se 0.76207 0.07889 0.31637 1.00000
  Se2 Se 0.23793 0.60474 0.31637 1.00000
  Se3 Se 0.24749 0.23717 0.00000 1.00000
  Se4 Se 0.75251 0.76283 1.00000 1.00000
  Se5 Se 0.76207 0.39526 0.68363 1.00000
  Se6 Se 0.23793 0.92111 0.68363 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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