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Cs3(Sb2Pb)2

Alexandria ALEX

Alex-ID: agm005643232 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(Sb2Pb)2
Alex-ID
agm005643232
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.45
ų
Cell a
4.5972
Å
Cell b
8.5341
Å
Cell c
11.4172
Å
α angle
68.67
°
β angle
89.99
°
γ angle
105.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(Sb2Pb)2
Cs
3.00 · 33.3%
Sb
4.00 · 44.4%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.3118
eV/atom
Corrected total energy
-29.2816
eV
Raw total energy
-29.2816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_373_spg12

Decomposition

CsSb2 CsSbPb

Computed at

2023-06-30 21:15:33.210054

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: agm005643232).

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 agm005643232
data_agm005643232
_cell_length_a     4.59719
_cell_length_b     8.53412
_cell_length_c     11.41724
_cell_angle_alpha  68.67015
_cell_angle_beta   89.99413
_cell_angle_gamma  105.61315
_cell_volume       399.44896
_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 0.40395 0.80790 0.67844 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.59605 0.19210 0.32156 1.00000
  Sb1 Sb 0.71827 0.43669 0.95082 1.00000
  Sb2 Sb 0.11009 0.22010 0.60392 1.00000
  Sb3 Sb 0.88991 0.77990 0.39608 1.00000
  Sb4 Sb 0.28173 0.56331 0.04918 1.00000
  Pb1 Pb 0.28490 0.56991 0.35115 1.00000
  Pb2 Pb 0.71510 0.43009 0.64885 1.00000
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