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Cs2SbPbSe4

Alexandria ALEX

Alex-ID: agm004766040 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2SbPbSe4
Alex-ID
agm004766040
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
691.16
ų
Cell a
7.0029
Å
Cell b
8.4463
Å
Cell c
13.3094
Å
α angle
83.74
°
β angle
74.75
°
γ angle
65.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SbPbSe4
Cs
4.00 · 25.0%
Sb
2.00 · 12.5%
Pb
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1720
eV/atom
Formation energy
-0.6030
eV/atom
Corrected total energy
-56.6600
eV
Raw total energy
-56.6600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Cs3SbSe4 CsSbSe2 PbSe

Computed at

2022-07-20 18:14:31.664550

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: agm004766040).

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 agm004766040
data_agm004766040
_cell_length_a     7.00291
_cell_length_b     8.44630
_cell_length_c     13.30935
_cell_angle_alpha  83.73876
_cell_angle_beta   74.74698
_cell_angle_gamma  65.50874
_cell_volume       691.16285
_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 0.18187 0.00000 0.63627 1.00000
  Cs2 Cs 0.81813 0.00000 0.36373 1.00000
  Cs3 Cs 0.56813 0.50000 0.86373 1.00000
  Cs4 Cs 0.93187 0.50000 0.13627 1.00000
  Sb1 Sb 0.25000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.75000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.32945 0.78768 0.11463 1.00000
  Se2 Se 0.23175 0.21232 0.88537 1.00000
  Se3 Se 0.88288 0.78768 0.88537 1.00000
  Se4 Se 0.55593 0.21232 0.11463 1.00000
  Se5 Se 0.42055 0.71232 0.38537 1.00000
  Se6 Se 0.51825 0.28768 0.61463 1.00000
  Se7 Se 0.86712 0.71232 0.61463 1.00000
  Se8 Se 0.19407 0.28768 0.38537 1.00000
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