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Ca4PbSe5

Alexandria ALEX

Alex-ID: agm064064647 · Space group: Immm (#71)

Basic Information

Formula
Ca4PbSe5
Alex-ID
agm064064647
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
272.84
ų
Cell a
11.2819
Å
Cell b
11.2819
Å
Cell c
11.2819
Å
α angle
158.30
°
β angle
149.03
°
γ angle
38.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4PbSe5
Ca
4.00 · 40.0%
Pb
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.7235
eV/atom
Corrected total energy
-46.4047
eV
Raw total energy
-46.4047
eV

Electronic Structure

Indirect band gap
2.0996
eV
Direct band gap
2.1414
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

PbSe CaSe

Computed at

2025-03-10 16:24:15

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: agm064064647).

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 agm064064647
data_agm064064647
_cell_length_a     11.28187
_cell_length_b     11.28187
_cell_length_c     11.28187
_cell_angle_alpha  158.30015
_cell_angle_beta   149.02879
_cell_angle_gamma  38.13485
_cell_volume       272.83969
_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 0.89925 0.89925 0.00000 1.00000
  Ca2 Ca 0.29756 0.29756 0.00000 1.00000
  Ca3 Ca 0.70244 0.70244 0.00000 1.00000
  Ca4 Ca 0.10075 0.10075 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.80080 0.30080 0.50000 1.00000
  Se2 Se 0.19920 0.69920 0.50000 1.00000
  Se3 Se 0.60537 0.10537 0.50000 1.00000
  Se4 Se 0.00000 0.50000 0.50000 1.00000
  Se5 Se 0.39463 0.89463 0.50000 1.00000
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