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Cd2Ga3Sn2

Alexandria ALEX

Alex-ID: agm005559634 · Space group: C2/m (#12)

Basic Information

Formula
Cd2Ga3Sn2
Alex-ID
agm005559634
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.37
ų
Cell a
4.3963
Å
Cell b
6.3994
Å
Cell c
6.7051
Å
α angle
83.24
°
β angle
70.86
°
γ angle
69.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ga3Sn2
Cd
2.00 · 28.6%
Ga
3.00 · 42.9%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
0.0766
eV/atom
Corrected total energy
-18.4046
eV
Raw total energy
-18.4046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_261_spg12

Decomposition

Cd Ga Sn

Computed at

2023-06-06 21:58:52.506112

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: agm005559634).

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 agm005559634
data_agm005559634
_cell_length_a     4.39633
_cell_length_b     6.39938
_cell_length_c     6.70511
_cell_angle_alpha  83.23506
_cell_angle_beta   70.86263
_cell_angle_gamma  69.90997
_cell_volume       167.36855
_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
  Cd1 Cd 0.19699 0.43409 0.17193 1.00000
  Cd2 Cd 0.80301 0.56591 0.82807 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.49275 0.66424 0.35026 1.00000
  Ga3 Ga 0.50725 0.33576 0.64974 1.00000
  Sn1 Sn 0.15685 0.98802 0.69828 1.00000
  Sn2 Sn 0.84315 0.01198 0.30172 1.00000
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