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Al2CdI

Alexandria ALEX

Alex-ID: agm002787219 · Space group: I-42d (#122)

Basic Information

Formula
Al2CdI
Alex-ID
agm002787219
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
280.55
ų
Cell a
6.5214
Å
Cell b
6.5214
Å
Cell c
8.0487
Å
α angle
66.10
°
β angle
66.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CdI
I
2.00 · 25.0%
Al
4.00 · 50.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6128
eV/atom
Formation energy
0.3905
eV/atom
Corrected total energy
-16.8059
eV
Raw total energy
-16.8059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

CdI2 Al Cd

Computed at

2016-01-13 09:20:04

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: agm002787219).

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 agm002787219
data_agm002787219
_cell_length_a     6.52145
_cell_length_b     6.52145
_cell_length_c     8.04866
_cell_angle_alpha  66.10098
_cell_angle_beta   66.10098
_cell_angle_gamma  90.00000
_cell_volume       280.55238
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.57649 0.12500 0.25000 1.00000
  Al2 Al 0.17351 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.42351 0.75000 1.00000
  Al4 Al 0.87500 0.82649 0.75000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
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