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Al2Cd2Ga

Alexandria ALEX

Alex-ID: agm002907908 · Space group: I4/mmm (#139)

Basic Information

Formula
Al2Cd2Ga
Alex-ID
agm002907908
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
110.80
ų
Cell a
4.1952
Å
Cell b
4.1952
Å
Cell c
6.9594
Å
α angle
72.46
°
β angle
72.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cd2Ga
Al
2.00 · 40.0%
Ga
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2383
eV/atom
Formation energy
0.2326
eV/atom
Corrected total energy
-11.2046
eV
Raw total energy
-11.2046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Al19Ga Cd AlGa4

Computed at

2017-11-06 12:25:49

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: agm002907908).

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 agm002907908
data_agm002907908
_cell_length_a     4.19517
_cell_length_b     4.19517
_cell_length_c     6.95937
_cell_angle_alpha  72.45802
_cell_angle_beta   72.45802
_cell_angle_gamma  90.00000
_cell_volume       110.79721
_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
  Al1 Al 0.40024 0.40024 0.19952 1.00000
  Al2 Al 0.59976 0.59976 0.80048 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
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