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Cd6GaSn2

Alexandria ALEX

Alex-ID: agm005709285 · Space group: Immm (#71)

Basic Information

Formula
Cd6GaSn2
Alex-ID
agm005709285
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
236.91
ų
Cell a
4.6717
Å
Cell b
8.2847
Å
Cell c
8.2847
Å
α angle
51.01
°
β angle
73.72
°
γ angle
73.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6GaSn2
Cd
6.00 · 66.7%
Ga
1.00 · 11.1%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
0.0551
eV/atom
Corrected total energy
-16.0803
eV
Raw total energy
-16.0803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Cd Ga Sn

Computed at

2023-07-07 05:43:50.130039

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: agm005709285).

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 agm005709285
data_agm005709285
_cell_length_a     4.67167
_cell_length_b     8.28468
_cell_length_c     8.28468
_cell_angle_alpha  51.01447
_cell_angle_beta   73.71748
_cell_angle_gamma  73.71747
_cell_volume       236.90674
_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 0.15915 0.60475 0.07554 1.00000
  Cd2 Cd 0.84085 0.92446 0.39525 1.00000
  Cd3 Cd 0.84085 0.39525 0.92446 1.00000
  Cd4 Cd 0.50000 0.77254 0.22746 1.00000
  Cd5 Cd 0.15915 0.07554 0.60475 1.00000
  Cd6 Cd 0.50000 0.22746 0.77254 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.66257 0.33637 0.33637 1.00000
  Sn2 Sn 0.33743 0.66363 0.66363 1.00000
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