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Cs3Sb4Pt7

Alexandria ALEX

Alex-ID: agm005695489 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Sb4Pt7
Alex-ID
agm005695489
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.57
ų
Cell a
4.4895
Å
Cell b
10.9725
Å
Cell c
8.8520
Å
α angle
89.16
°
β angle
75.31
°
γ angle
78.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Sb4Pt7
Cs
3.00 · 21.4%
Sb
4.00 · 28.6%
Pt
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.3250
eV/atom
Corrected total energy
-66.2252
eV
Raw total energy
-66.2252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_61_spg12

Decomposition

Cs(SbPt)2 CsPt3

Computed at

2023-06-29 17:29:53.531645

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: agm005695489).

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 agm005695489
data_agm005695489
_cell_length_a     4.48950
_cell_length_b     10.97251
_cell_length_c     8.85199
_cell_angle_alpha  89.15634
_cell_angle_beta   75.31013
_cell_angle_gamma  78.19512
_cell_volume       412.56553
_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 0.31394 0.19261 0.17951 1.00000
  Cs2 Cs 0.68606 0.80739 0.82049 1.00000
  Cs3 Cs 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.67333 0.50336 0.14998 1.00000
  Sb2 Sb 0.32667 0.49664 0.85002 1.00000
  Sb3 Sb 0.92421 0.88688 0.26469 1.00000
  Sb4 Sb 0.07579 0.11312 0.73531 1.00000
  Pt1 Pt 0.30216 0.95080 0.44489 1.00000
  Pt2 Pt 0.50284 0.25500 0.73933 1.00000
  Pt3 Pt 0.87496 0.37288 0.87719 1.00000
  Pt4 Pt 0.69784 0.04920 0.55511 1.00000
  Pt5 Pt 0.12504 0.62712 0.12281 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.49716 0.74500 0.26067 1.00000
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