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Ca2CdSn3

Alexandria ALEX

Alex-ID: agm014274576 · Space group: Cm (#8)

Basic Information

Formula
Ca2CdSn3
Alex-ID
agm014274576
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
168.23
ų
Cell a
6.3686
Å
Cell b
6.3686
Å
Cell c
7.4148
Å
α angle
56.24
°
β angle
123.76
°
γ angle
135.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CdSn3
Ca
2.00 · 33.3%
Cd
1.00 · 16.7%
Sn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.4369
eV/atom
Corrected total energy
-19.5575
eV
Raw total energy
-19.5575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0447
eV
DOS at Fermi level
2.4302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

CaSn3 CaCdSn CaSn

Computed at

2025-04-13 13:00:00

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: agm014274576).

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 agm014274576
data_agm014274576
_cell_length_a     6.36858
_cell_length_b     6.36858
_cell_length_c     7.41484
_cell_angle_alpha  56.24262
_cell_angle_beta   123.75738
_cell_angle_gamma  135.62672
_cell_volume       168.23421
_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 0.55743 0.44257 0.81096 1.00000
  Ca2 Ca 0.44272 0.55728 0.19393 1.00000
  Cd1 Cd 0.15940 0.84060 0.59478 1.00000
  Sn1 Sn 0.85234 0.14766 0.41022 1.00000
  Sn2 Sn 0.83371 0.16629 0.80282 1.00000
  Sn3 Sn 0.15548 0.84452 0.18730 1.00000
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