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Cs3(ZnSn2)2

Alexandria ALEX

Alex-ID: agm003341968 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(ZnSn2)2
Alex-ID
agm003341968
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.86
ų
Cell a
4.5260
Å
Cell b
7.8229
Å
Cell c
10.9846
Å
α angle
101.69
°
β angle
90.00
°
γ angle
106.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(ZnSn2)2
Cs
3.00 · 33.3%
Zn
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-0.1423
eV/atom
Corrected total energy
-22.4177
eV
Raw total energy
-22.4177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8097
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_32_spg12

Decomposition

Cs4Zn2Sn21 Zn CsSn

Computed at

2022-01-30 07:38:15.437732

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: agm003341968).

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 agm003341968
data_agm003341968
_cell_length_a     4.52599
_cell_length_b     7.82291
_cell_length_c     10.98464
_cell_angle_alpha  101.69008
_cell_angle_beta   90.00000
_cell_angle_gamma  106.81473
_cell_volume       363.86255
_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 0.38845 0.77690 0.60715 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.61155 0.22310 0.39285 1.00000
  Zn1 Zn 0.33486 0.66971 0.17576 1.00000
  Zn2 Zn 0.66514 0.33029 0.82424 1.00000
  Sn1 Sn 0.71621 0.43242 0.09096 1.00000
  Sn2 Sn 0.12225 0.24450 0.69205 1.00000
  Sn3 Sn 0.87775 0.75550 0.30795 1.00000
  Sn4 Sn 0.28379 0.56758 0.90904 1.00000
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