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Cs(Sn4Sb)2

Alexandria ALEX

Alex-ID: agm006005145 · Space group: C2/m (#12)

Basic Information

Formula
Cs(Sn4Sb)2
Alex-ID
agm006005145
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.95
ų
Cell a
6.3272
Å
Cell b
10.6357
Å
Cell c
10.6357
Å
α angle
37.06
°
β angle
62.29
°
γ angle
62.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Sn4Sb)2
Cs
1.00 · 9.1%
Sn
8.00 · 72.7%
Sb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.0086
eV/atom
Corrected total energy
-41.2187
eV
Raw total energy
-41.2187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_2325_spg12

Decomposition

Sn4Sb3 Cs4Sn23 Sb

Computed at

2023-09-30 14:12:33

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: agm006005145).

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 agm006005145
data_agm006005145
_cell_length_a     6.32721
_cell_length_b     10.63568
_cell_length_c     10.63569
_cell_angle_alpha  37.06448
_cell_angle_beta   62.29422
_cell_angle_gamma  62.29421
_cell_volume       375.95134
_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
  Sn1 Sn 0.22411 0.39620 0.94545 1.00000
  Sn2 Sn 0.77589 0.05455 0.60380 1.00000
  Sn3 Sn 0.44818 0.75283 0.75283 1.00000
  Sn4 Sn 0.55182 0.24717 0.24717 1.00000
  Sn5 Sn 0.22411 0.94545 0.39620 1.00000
  Sn6 Sn 0.77589 0.60380 0.05455 1.00000
  Sn7 Sn 0.61406 0.55410 0.55410 1.00000
  Sn8 Sn 0.38594 0.44590 0.44590 1.00000
  Sb1 Sb 0.94643 0.61883 0.61883 1.00000
  Sb2 Sb 0.05357 0.38117 0.38117 1.00000
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