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Cs2Sr(PbSe2)2

Alexandria ALEX

Alex-ID: agm004559637 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Sr(PbSe2)2
Alex-ID
agm004559637
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
342.98
ų
Cell a
4.4058
Å
Cell b
9.8283
Å
Cell c
9.1533
Å
α angle
116.63
°
β angle
90.00
°
γ angle
102.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sr(PbSe2)2
Cs
2.00 · 22.2%
Sr
1.00 · 11.1%
Pb
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-1.0861
eV/atom
Corrected total energy
-34.5565
eV
Raw total energy
-34.5565
eV

Electronic Structure

Indirect band gap
1.1895
eV
Direct band gap
1.1895
eV
DOS at Fermi level
-0.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_211_spg12

Decomposition

Cs2PbSe2 SrPbSe2

Computed at

2022-06-19 20:48:13.323381

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: agm004559637).

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 agm004559637
data_agm004559637
_cell_length_a     4.40583
_cell_length_b     9.82832
_cell_length_c     9.15325
_cell_angle_alpha  116.63449
_cell_angle_beta   90.00000
_cell_angle_gamma  102.95227
_cell_volume       342.97510
_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 0.88032 0.76063 0.45269 1.00000
  Cs2 Cs 0.11968 0.23937 0.54731 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.31656 0.63311 0.97022 1.00000
  Pb2 Pb 0.68344 0.36689 0.02978 1.00000
  Se1 Se 0.81698 0.63395 0.76802 1.00000
  Se2 Se 0.18302 0.36605 0.23198 1.00000
  Se3 Se 0.46988 0.93977 0.21367 1.00000
  Se4 Se 0.53012 0.06023 0.78633 1.00000
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