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Cs2Cd5Sn3

Alexandria ALEX

Alex-ID: agm003345926 · Space group: Ibam (#72)

Basic Information

Formula
Cs2Cd5Sn3
Alex-ID
agm003345926
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
644.53
ų
Cell a
7.1528
Å
Cell b
10.1693
Å
Cell c
10.1693
Å
α angle
77.47
°
β angle
69.41
°
γ angle
69.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cd5Sn3
Cs
4.00 · 20.0%
Cd
10.00 · 50.0%
Sn
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.1039
eV/atom
Corrected total energy
-38.7564
eV
Raw total energy
-38.7564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.8825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

CsCd11 Cs4Cd2Sn21 CsSn

Computed at

2022-01-30 10:08:14.148210

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: agm003345926).

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 agm003345926
data_agm003345926
_cell_length_a     7.15275
_cell_length_b     10.16926
_cell_length_c     10.16926
_cell_angle_alpha  77.47493
_cell_angle_beta   69.40960
_cell_angle_gamma  69.40960
_cell_volume       644.53194
_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 0.12409 0.62046 0.13137 1.00000
  Cs2 Cs 0.62409 0.13137 0.62046 1.00000
  Cs3 Cs 0.87591 0.37954 0.86863 1.00000
  Cs4 Cs 0.37591 0.86863 0.37954 1.00000
  Cd1 Cd 0.37940 0.25888 0.98231 1.00000
  Cd2 Cd 0.87940 0.98231 0.25888 1.00000
  Cd3 Cd 0.62060 0.74112 0.01769 1.00000
  Cd4 Cd 0.12060 0.01769 0.74112 1.00000
  Cd5 Cd 0.49517 0.75483 0.75483 1.00000
  Cd6 Cd 0.50483 0.24517 0.24517 1.00000
  Cd7 Cd 0.75000 0.50000 0.50000 1.00000
  Cd8 Cd 0.25000 0.50000 0.50000 1.00000
  Cd9 Cd 0.00483 0.24517 0.24517 1.00000
  Cd10 Cd 0.99517 0.75483 0.75483 1.00000
  Sn1 Sn 0.37044 0.50417 0.75494 1.00000
  Sn2 Sn 0.87044 0.75494 0.50417 1.00000
  Sn3 Sn 0.62956 0.49583 0.24506 1.00000
  Sn4 Sn 0.12956 0.24506 0.49583 1.00000
  Sn5 Sn 0.25000 0.00000 0.00000 1.00000
  Sn6 Sn 0.75000 0.00000 0.00000 1.00000
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