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Cd2Ga7Sn2

Alexandria ALEX

Alex-ID: agm011389656 · Space group: C2/m (#12)

Basic Information

Formula
Cd2Ga7Sn2
Alex-ID
agm011389656
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.29
ų
Cell a
6.3807
Å
Cell b
6.3807
Å
Cell c
6.1412
Å
α angle
80.75
°
β angle
80.75
°
γ angle
85.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ga7Sn2
Cd
2.00 · 18.2%
Ga
7.00 · 63.6%
Sn
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
0.0610
eV/atom
Corrected total energy
-30.3873
eV
Raw total energy
-30.3873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_580_spg12

Decomposition

Cd Ga Sn

Computed at

2024-03-14 23:27:17.124472

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: agm011389656).

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 agm011389656
data_agm011389656
_cell_length_a     6.38069
_cell_length_b     6.38069
_cell_length_c     6.14125
_cell_angle_alpha  80.75079
_cell_angle_beta   80.75079
_cell_angle_gamma  85.83599
_cell_volume       243.28964
_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 0.16970 0.16970 0.91853 1.00000
  Cd2 Cd 0.83030 0.83030 0.08147 1.00000
  Ga1 Ga 0.43336 0.84864 0.38128 1.00000
  Ga2 Ga 0.15136 0.56664 0.61872 1.00000
  Ga3 Ga 0.56664 0.15136 0.61872 1.00000
  Ga4 Ga 0.84864 0.43336 0.38128 1.00000
  Ga5 Ga 0.00000 0.00000 0.50000 1.00000
  Ga6 Ga 0.70762 0.70762 0.66912 1.00000
  Ga7 Ga 0.29238 0.29238 0.33088 1.00000
  Sn1 Sn 0.69089 0.30911 0.00000 1.00000
  Sn2 Sn 0.30911 0.69089 0.00000 1.00000
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