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Cd7In4Ga

Alexandria ALEX

Alex-ID: agm006043565 · Space group: P-3m1 (#164)

Basic Information

Formula
Cd7In4Ga
Alex-ID
agm006043565
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
286.57
ų
Cell a
3.3268
Å
Cell b
3.3268
Å
Cell c
29.8988
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd7In4Ga
Cd
7.00 · 58.3%
In
4.00 · 33.3%
Ga
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
0.0461
eV/atom
Corrected total energy
-20.0202
eV
Raw total energy
-20.0202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_96_spg164

Decomposition

Cd4In3 Cd Ga

Computed at

2023-08-13 09:06:44.251602

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: agm006043565).

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 agm006043565
data_agm006043565
_cell_length_a     3.32677
_cell_length_b     3.32677
_cell_length_c     29.89876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       286.56855
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.66667 0.33333 0.57597 1.00000
  Cd3 Cd 0.33333 0.66667 0.42403 1.00000
  Cd4 Cd 0.66667 0.33333 0.82906 1.00000
  Cd5 Cd 0.33333 0.66667 0.17094 1.00000
  Cd6 Cd 0.00000 0.00000 0.25276 1.00000
  Cd7 Cd 1.00000 1.00000 0.74724 1.00000
  In1 In 0.66667 0.33333 0.08534 1.00000
  In2 In 0.33333 0.66667 0.91466 1.00000
  In3 In 0.66667 0.33333 0.33826 1.00000
  In4 In 0.33333 0.66667 0.66174 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
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