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Cd2InGa6

Alexandria ALEX

Alex-ID: agm005772953 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cd2InGa6
Alex-ID
agm005772953
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.74
ų
Cell a
4.7996
Å
Cell b
6.8066
Å
Cell c
6.8067
Å
α angle
120.37
°
β angle
89.03
°
γ angle
89.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2InGa6
Cd
2.00 · 22.2%
In
1.00 · 11.1%
Ga
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
0.0662
eV/atom
Corrected total energy
-22.1972
eV
Raw total energy
-22.1972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2389_spg12

Decomposition

Cd4In3 Cd Ga

Computed at

2023-07-07 05:17:22.530862

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: agm005772953).

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 agm005772953
data_agm005772953
_cell_length_a     4.79963
_cell_length_b     6.80665
_cell_length_c     6.80665
_cell_angle_alpha  120.37465
_cell_angle_beta   89.03432
_cell_angle_gamma  89.03432
_cell_volume       191.73608
_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 0.69784 0.64695 0.64695 1.00000
  Cd2 Cd 0.30216 0.35305 0.35305 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.18727 0.49209 0.84149 1.00000
  Ga2 Ga 0.81273 0.15851 0.50791 1.00000
  Ga3 Ga 0.81273 0.50791 0.15851 1.00000
  Ga4 Ga 0.50000 0.15554 0.84446 1.00000
  Ga5 Ga 0.18727 0.84149 0.49209 1.00000
  Ga6 Ga 0.50000 0.84446 0.15554 1.00000
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