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Cs2Pb3Se4

Alexandria ALEX

Alex-ID: agm005646150 · Space group: C2/c (#15)

Basic Information

Formula
Cs2Pb3Se4
Alex-ID
agm005646150
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
694.65
ų
Cell a
8.3149
Å
Cell b
9.1604
Å
Cell c
9.1604
Å
α angle
90.73
°
β angle
86.26
°
γ angle
86.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Pb3Se4
Cs
4.00 · 22.2%
Pb
6.00 · 33.3%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.7140
eV/atom
Corrected total energy
-66.4530
eV
Raw total energy
-66.4530
eV

Electronic Structure

Indirect band gap
1.1932
eV
Direct band gap
1.2196
eV
DOS at Fermi level
-0.0036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_212_spg15

Decomposition

Cs2PbSe2 PbSe

Computed at

2023-06-28 06:52:48.983851

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: agm005646150).

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 agm005646150
data_agm005646150
_cell_length_a     8.31489
_cell_length_b     9.16041
_cell_length_c     9.16041
_cell_angle_alpha  90.73425
_cell_angle_beta   86.25623
_cell_angle_gamma  86.25621
_cell_volume       694.65179
_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
  Cs1 Cs 0.37388 0.54183 0.76117 1.00000
  Cs2 Cs 0.87388 0.76117 0.54183 1.00000
  Cs3 Cs 0.12612 0.23883 0.45817 1.00000
  Cs4 Cs 0.62612 0.45817 0.23883 1.00000
  Pb1 Pb 0.08139 0.24884 0.00688 1.00000
  Pb2 Pb 0.58139 0.00688 0.24884 1.00000
  Pb3 Pb 0.25000 0.79853 0.20147 1.00000
  Pb4 Pb 0.75000 0.20147 0.79853 1.00000
  Pb5 Pb 0.41861 0.99312 0.75116 1.00000
  Pb6 Pb 0.91861 0.75116 0.99312 1.00000
  Se1 Se 0.93477 0.45173 0.78795 1.00000
  Se2 Se 0.43477 0.78795 0.45173 1.00000
  Se3 Se 0.92580 0.99117 0.22471 1.00000
  Se4 Se 0.42580 0.22471 0.99117 1.00000
  Se5 Se 0.57420 0.77529 0.00883 1.00000
  Se6 Se 0.07420 0.00883 0.77529 1.00000
  Se7 Se 0.56523 0.21205 0.54827 1.00000
  Se8 Se 0.06523 0.54827 0.21205 1.00000
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