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Cs3Sb2Pt3

Alexandria ALEX

Alex-ID: agm002238367 · Space group: R-3m (#166)

Basic Information

Formula
Cs3Sb2Pt3
Alex-ID
agm002238367
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
261.49
ų
Cell a
6.1802
Å
Cell b
6.1802
Å
Cell c
8.6739
Å
α angle
69.12
°
β angle
69.12
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Sb2Pt3
Cs
3.00 · 37.5%
Sb
2.00 · 25.0%
Pt
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1451
eV/atom
Formation energy
-0.2677
eV/atom
Corrected total energy
-31.2200
eV
Raw total energy
-31.2200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_14_spg166

Decomposition

CsSbPt Cs2Pt3 Cs3Sb

Computed at

2018-12-06 13:00:21

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: agm002238367).

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 agm002238367
data_agm002238367
_cell_length_a     6.18025
_cell_length_b     6.18025
_cell_length_c     8.67390
_cell_angle_alpha  69.12336
_cell_angle_beta   69.12336
_cell_angle_gamma  59.99659
_cell_volume       261.49279
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.91852 0.91852 0.24437 1.00000
  Cs3 Cs 0.08148 0.08148 0.75563 1.00000
  Sb1 Sb 0.25144 0.25144 0.24553 1.00000
  Sb2 Sb 0.74856 0.74856 0.75447 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
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