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CsSnSbPt2

Alexandria ALEX

Alex-ID: agm004998638 · Space group: P2_1/m (#11)

Basic Information

Formula
CsSnSbPt2
Alex-ID
agm004998638
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
333.34
ų
Cell a
4.6634
Å
Cell b
7.4111
Å
Cell c
9.8918
Å
α angle
102.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSnSbPt2
Cs
2.00 · 20.0%
Sn
2.00 · 20.0%
Sb
2.00 · 20.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1079
eV/atom
Formation energy
-0.4110
eV/atom
Corrected total energy
-46.4251
eV
Raw total energy
-46.4251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0511
eV
DOS at Fermi level
5.0830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1738_spg11

Decomposition

CsSbPt SnPt

Computed at

2022-08-04 20:48:46.482055

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: agm004998638).

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 agm004998638
data_agm004998638
_cell_length_a     4.66335
_cell_length_b     7.41114
_cell_length_c     9.89178
_cell_angle_alpha  102.82665
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.33650
_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 0.25000 0.95488 0.24031 1.00000
  Cs2 Cs 0.75000 0.04512 0.75969 1.00000
  Sn1 Sn 0.25000 0.34875 0.04308 1.00000
  Sn2 Sn 0.75000 0.65125 0.95692 1.00000
  Sb1 Sb 0.25000 0.36373 0.56799 1.00000
  Sb2 Sb 0.75000 0.63627 0.43201 1.00000
  Pt1 Pt 0.75000 0.50695 0.66553 1.00000
  Pt2 Pt 0.25000 0.49305 0.33447 1.00000
  Pt3 Pt 0.75000 0.45985 0.16413 1.00000
  Pt4 Pt 0.25000 0.54015 0.83587 1.00000
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