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CsCd3Sn

Alexandria ALEX

Alex-ID: agm005807117 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
CsCd3Sn
Alex-ID
agm005807117
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
691.36
ų
Cell a
7.2516
Å
Cell b
9.7481
Å
Cell c
11.0507
Å
α angle
117.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCd3Sn
Cs
4.00 · 20.0%
Cd
12.00 · 60.0%
Sn
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.0465
eV/atom
Corrected total energy
-31.4489
eV
Raw total energy
-31.4489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
10.2132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5483_spg14

Decomposition

CsCd11 Cs4Cd2Sn21 CsSn

Computed at

2023-07-03 05:25:32.546120

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: agm005807117).

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 agm005807117
data_agm005807117
_cell_length_a     7.25164
_cell_length_b     9.74805
_cell_length_c     11.05066
_cell_angle_alpha  117.74408
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       691.35834
_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 0.99436 0.63319 0.21862 1.00000
  Cs2 Cs 0.00564 0.36681 0.78138 1.00000
  Cs3 Cs 0.49436 0.36681 0.28138 1.00000
  Cs4 Cs 0.50564 0.63319 0.71862 1.00000
  Cd1 Cd 0.18327 0.06426 0.41290 1.00000
  Cd2 Cd 0.81673 0.93574 0.58710 1.00000
  Cd3 Cd 0.68327 0.93574 0.08710 1.00000
  Cd4 Cd 0.31673 0.06426 0.91290 1.00000
  Cd5 Cd 0.50333 0.81201 0.39076 1.00000
  Cd6 Cd 0.49667 0.18799 0.60924 1.00000
  Cd7 Cd 0.00333 0.18799 0.10924 1.00000
  Cd8 Cd 0.99667 0.81201 0.89076 1.00000
  Cd9 Cd 0.00305 0.66278 0.59686 1.00000
  Cd10 Cd 0.99695 0.33722 0.40314 1.00000
  Cd11 Cd 0.50305 0.33722 0.90314 1.00000
  Cd12 Cd 0.49695 0.66278 0.09686 1.00000
  Sn1 Sn 0.23476 0.92695 0.61610 1.00000
  Sn2 Sn 0.76524 0.07305 0.38390 1.00000
  Sn3 Sn 0.73476 0.07305 0.88390 1.00000
  Sn4 Sn 0.26524 0.92695 0.11610 1.00000
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