Navigation

HEAS Data Platform · Materials Science Database

Cs2Sb7Pb12

Alexandria ALEX

Alex-ID: agm005674945 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Cs2Sb7Pb12
Alex-ID
agm005674945
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
749.96
ų
Cell a
4.5970
Å
Cell b
13.7251
Å
Cell c
13.7251
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sb7Pb12
Cs
2.00 · 9.5%
Sb
7.00 · 33.3%
Pb
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.0529
eV/atom
Corrected total energy
-76.1799
eV
Raw total energy
-76.1799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

CsSbPb Pb Sb

Computed at

2023-06-21 09:50:15.946992

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: agm005674945).

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 agm005674945
data_agm005674945
_cell_length_a     4.59703
_cell_length_b     13.72509
_cell_length_c     13.72510
_cell_angle_alpha  120.00004
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00006
_cell_volume       749.96029
_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 0.23172 0.33333 0.66667 1.00000
  Cs2 Cs 0.76828 0.66667 0.33333 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.27140 0.87136 0.27958 1.00000
  Sb3 Sb 0.27140 0.40822 0.12864 1.00000
  Sb4 Sb 0.27140 0.72042 0.59178 1.00000
  Sb5 Sb 0.72860 0.12864 0.72042 1.00000
  Sb6 Sb 0.72860 0.59178 0.87136 1.00000
  Sb7 Sb 0.72860 0.27958 0.40822 1.00000
  Pb1 Pb 0.24894 0.61075 0.04365 1.00000
  Pb2 Pb 0.24894 0.43290 0.38925 1.00000
  Pb3 Pb 0.24894 0.95635 0.56710 1.00000
  Pb4 Pb 0.75106 0.38925 0.95635 1.00000
  Pb5 Pb 0.75106 0.56710 0.61075 1.00000
  Pb6 Pb 0.75106 0.04365 0.43290 1.00000
  Pb7 Pb 0.24084 0.09431 0.25442 1.00000
  Pb8 Pb 0.24084 0.16011 0.90569 1.00000
  Pb9 Pb 0.24084 0.74558 0.83988 1.00000
  Pb10 Pb 0.75916 0.90569 0.74558 1.00000
  Pb11 Pb 0.75916 0.83989 0.09431 1.00000
  Pb12 Pb 0.75916 0.25442 0.16012 1.00000
Get direct link