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Cs3Cd2Sn7

Alexandria ALEX

Alex-ID: agm025954070 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Cd2Sn7
Alex-ID
agm025954070
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
443.71
ų
Cell a
7.3517
Å
Cell b
7.3517
Å
Cell c
10.2611
Å
α angle
70.68
°
β angle
109.32
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Cd2Sn7
Cs
3.00 · 25.0%
Cd
2.00 · 16.7%
Sn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.1339
eV/atom
Corrected total energy
-34.0427
eV
Raw total energy
-34.0427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

CsCd11 Cs4Cd2Sn21 CsSn

Computed at

2025-05-15 18:39:22

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: agm025954070).

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 agm025954070
data_agm025954070
_cell_length_a     7.35172
_cell_length_b     7.35172
_cell_length_c     10.26108
_cell_angle_alpha  70.67682
_cell_angle_beta   109.32318
_cell_angle_gamma  120.03281
_cell_volume       443.71299
_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
  Cs2 Cs 0.14386 0.85614 0.43206 1.00000
  Cs3 Cs 0.85614 0.14386 0.56794 1.00000
  Cd1 Cd 0.31005 0.68995 0.95547 1.00000
  Cd2 Cd 0.68995 0.31005 0.04453 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.12979 0.45605 0.22700 1.00000
  Sn3 Sn 0.54395 0.87021 0.22700 1.00000
  Sn4 Sn 0.54150 0.45850 0.21554 1.00000
  Sn5 Sn 0.87021 0.54395 0.77300 1.00000
  Sn6 Sn 0.45850 0.54150 0.78446 1.00000
  Sn7 Sn 0.45605 0.12979 0.77300 1.00000
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