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Cd6InGa4

Alexandria ALEX

Alex-ID: agm003661577 · Space group: I-42m (#121)

Basic Information

Formula
Cd6InGa4
Alex-ID
agm003661577
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
262.55
ų
Cell a
8.0914
Å
Cell b
8.0914
Å
Cell c
8.0914
Å
α angle
65.82
°
β angle
134.82
°
γ angle
134.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6InGa4
Cd
6.00 · 54.5%
In
1.00 · 9.1%
Ga
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
0.1154
eV/atom
Corrected total energy
-19.1592
eV
Raw total energy
-19.1592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

Cd4In3 Cd Ga

Computed at

2022-04-08 11:31:10.518849

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: agm003661577).

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 agm003661577
data_agm003661577
_cell_length_a     8.09139
_cell_length_b     8.09139
_cell_length_c     8.09139
_cell_angle_alpha  65.81687
_cell_angle_beta   134.81559
_cell_angle_gamma  134.81559
_cell_volume       262.55307
_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 1.00000 0.85586 0.45035 1.00000
  Cd2 Cd 1.00000 0.45035 0.85586 1.00000
  Cd3 Cd 0.59450 0.14414 0.14414 1.00000
  Cd4 Cd 0.50000 0.00000 0.50000 1.00000
  Cd5 Cd 0.40550 0.54965 0.54965 1.00000
  Cd6 Cd 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.09604 0.61006 1.00000
  Ga2 Ga 0.48598 0.38994 0.38994 1.00000
  Ga3 Ga 0.00000 0.61006 0.09604 1.00000
  Ga4 Ga 0.51402 0.90396 0.90396 1.00000
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