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Al3Cd

Alexandria ALEX

Alex-ID: agm005491836 · Space group: I4/mmm (#139)

Basic Information

Formula
Al3Cd
Alex-ID
agm005491836
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.00
ų
Cell a
8.7834
Å
Cell b
8.7834
Å
Cell c
8.7834
Å
α angle
152.11
°
β angle
152.11
°
γ angle
39.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Cd
Al
6.00 · 75.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
0.1459
eV/atom
Corrected total energy
-23.1528
eV
Raw total energy
-23.1528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
3.4707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Cd Al

Computed at

2023-03-18 07:59:08.556284

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: agm005491836).

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 agm005491836
data_agm005491836
_cell_length_a     8.78343
_cell_length_b     8.78343
_cell_length_c     8.78343
_cell_angle_alpha  152.10963
_cell_angle_beta   152.10963
_cell_angle_gamma  39.85323
_cell_volume       147.99619
_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 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Al3 Al 0.75000 0.25000 0.50000 1.00000
  Al4 Al 0.25000 0.75000 0.50000 1.00000
  Al5 Al 0.12433 0.12433 0.00000 1.00000
  Al6 Al 0.87567 0.87567 0.00000 1.00000
  Cd1 Cd 0.37419 0.37419 0.00000 1.00000
  Cd2 Cd 0.62581 0.62581 0.00000 1.00000
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