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Ca3Pb2Se5

Alexandria ALEX

Alex-ID: agm040971555 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Pb2Se5
Alex-ID
agm040971555
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
280.15
ų
Cell a
7.4684
Å
Cell b
7.4684
Å
Cell c
10.5177
Å
α angle
61.73
°
β angle
118.27
°
γ angle
146.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Pb2Se5
Ca
3.00 · 30.0%
Pb
2.00 · 20.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-1.4241
eV/atom
Corrected total energy
-45.1172
eV
Raw total energy
-45.1172
eV

Electronic Structure

Indirect band gap
2.1026
eV
Direct band gap
2.1642
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_13_spg5

Decomposition

PbSe CaSe

Computed at

2024-10-28 12:17:08

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: agm040971555).

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 agm040971555
data_agm040971555
_cell_length_a     7.46838
_cell_length_b     7.46838
_cell_length_c     10.51772
_cell_angle_alpha  61.73294
_cell_angle_beta   118.26706
_cell_angle_gamma  146.67686
_cell_volume       280.14763
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.60103 0.39897 0.90487 1.00000
  Ca3 Ca 0.39897 0.60103 0.09513 1.00000
  Pb1 Pb 0.79829 0.20171 0.69879 1.00000
  Pb2 Pb 0.20171 0.79829 0.30121 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.80449 0.19551 0.19582 1.00000
  Se3 Se 0.19551 0.80449 0.80418 1.00000
  Se4 Se 0.40967 0.59033 0.60449 1.00000
  Se5 Se 0.59033 0.40967 0.39551 1.00000
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