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Al3CdCl12

Alexandria ALEX

Alex-ID: agm047388588 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Al3CdCl12
Alex-ID
agm047388588
Elements
3
Sites
32
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,397.00
ų
Cell a
13.5642
Å
Cell b
13.5642
Å
Cell c
13.5642
Å
α angle
51.16
°
β angle
51.16
°
γ angle
51.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3CdCl12
Al
6.00 · 18.8%
Cd
2.00 · 6.3%
Cl
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-1.7415
eV/atom
Corrected total energy
-110.1411
eV
Raw total energy
-110.1411
eV

Electronic Structure

Indirect band gap
0.0075
eV
Direct band gap
0.0075
eV
DOS at Fermi level
30.2861
Total magnetisation
2.6080
μB

Additional Information

Prototype ID

AB3C12_3_spg161

Decomposition

AlCl4 Al2CdCl8

Computed at

2024-10-12 09:14:40.909188

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: agm047388588).

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 agm047388588
data_agm047388588
_cell_length_a     13.56424
_cell_length_b     13.56424
_cell_length_c     13.56424
_cell_angle_alpha  51.15743
_cell_angle_beta   51.15743
_cell_angle_gamma  51.15743
_cell_volume       1396.99508
_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 0.95611 0.36376 0.66037 1.00000
  Al2 Al 0.86376 0.45611 0.16037 1.00000
  Al3 Al 0.45611 0.16037 0.86376 1.00000
  Al4 Al 0.66037 0.95611 0.36376 1.00000
  Al5 Al 0.36376 0.66037 0.95611 1.00000
  Al6 Al 0.16037 0.86376 0.45611 1.00000
  Cd1 Cd 0.16000 0.16000 0.16000 1.00000
  Cd2 Cd 0.66000 0.66000 0.66000 1.00000
  Cl1 Cl 0.78223 0.96413 0.15916 1.00000
  Cl2 Cl 0.98371 0.33794 0.03402 1.00000
  Cl3 Cl 0.66056 0.03855 0.85610 1.00000
  Cl4 Cl 0.83565 0.48193 0.78684 1.00000
  Cl5 Cl 0.98193 0.33565 0.28684 1.00000
  Cl6 Cl 0.53855 0.16056 0.35610 1.00000
  Cl7 Cl 0.83794 0.48370 0.53402 1.00000
  Cl8 Cl 0.85610 0.66056 0.03855 1.00000
  Cl9 Cl 0.46413 0.28223 0.65916 1.00000
  Cl10 Cl 0.33794 0.03402 0.98371 1.00000
  Cl11 Cl 0.33565 0.28684 0.98193 1.00000
  Cl12 Cl 0.65916 0.46413 0.28223 1.00000
  Cl13 Cl 0.35610 0.53855 0.16056 1.00000
  Cl14 Cl 0.96413 0.15916 0.78223 1.00000
  Cl15 Cl 0.78684 0.83565 0.48193 1.00000
  Cl16 Cl 0.53402 0.83794 0.48370 1.00000
  Cl17 Cl 0.48370 0.53402 0.83794 1.00000
  Cl18 Cl 0.16056 0.35610 0.53855 1.00000
  Cl19 Cl 0.28223 0.65916 0.46413 1.00000
  Cl20 Cl 0.48193 0.78684 0.83565 1.00000
  Cl21 Cl 0.28684 0.98193 0.33565 1.00000
  Cl22 Cl 0.15916 0.78223 0.96413 1.00000
  Cl23 Cl 0.03402 0.98371 0.33794 1.00000
  Cl24 Cl 0.03855 0.85610 0.66056 1.00000
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