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Ca2Cd3Sn

Alexandria ALEX

Alex-ID: agm033893334 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Cd3Sn
Alex-ID
agm033893334
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.41
ų
Cell a
6.2189
Å
Cell b
6.2189
Å
Cell c
6.2189
Å
α angle
56.78
°
β angle
56.78
°
γ angle
56.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Cd3Sn
Ca
2.00 · 33.3%
Cd
3.00 · 50.0%
Sn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-0.3490
eV/atom
Corrected total energy
-12.8715
eV
Raw total energy
-12.8715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

CaCd2 CaCdSn

Computed at

2025-04-13 12:55:53

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: agm033893334).

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 agm033893334
data_agm033893334
_cell_length_a     6.21887
_cell_length_b     6.21887
_cell_length_c     6.21887
_cell_angle_alpha  56.77626
_cell_angle_beta   56.77626
_cell_angle_gamma  56.77626
_cell_volume       157.41115
_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
  Ca1 Ca 0.37574 0.37574 0.37574 1.00000
  Ca2 Ca 0.62426 0.62426 0.62426 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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