Navigation

HEAS Data Platform · Materials Science Database

CsSb2(PtPb)2

Alexandria ALEX

Alex-ID: agm023453050 · Space group: R-3m (#166)

Basic Information

Formula
CsSb2(PtPb)2
Alex-ID
agm023453050
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.31
ų
Cell a
13.2544
Å
Cell b
13.2544
Å
Cell c
13.2544
Å
α angle
19.25
°
β angle
19.25
°
γ angle
19.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSb2(PtPb)2
Cs
1.00 · 14.3%
Sb
2.00 · 28.6%
Pt
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.3619
eV/atom
Corrected total energy
-31.2273
eV
Raw total energy
-31.2273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Sb2Pt CsPtPb4 Cs(SbPt)2

Computed at

2024-09-13 12:56:43.608967

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: agm023453050).

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 agm023453050
data_agm023453050
_cell_length_a     13.25435
_cell_length_b     13.25435
_cell_length_c     13.25435
_cell_angle_alpha  19.25270
_cell_angle_beta   19.25270
_cell_angle_gamma  19.25270
_cell_volume       221.31078
_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 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.74077 0.74077 0.74077 1.00000
  Sb2 Sb 0.25923 0.25923 0.25923 1.00000
  Pt1 Pt 0.57583 0.57583 0.57583 1.00000
  Pt2 Pt 0.42417 0.42417 0.42417 1.00000
  Pb1 Pb 0.13104 0.13104 0.13104 1.00000
  Pb2 Pb 0.86896 0.86896 0.86896 1.00000
Get direct link