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Al2CdB2

Alexandria ALEX

Alex-ID: agm002199293 · Space group: C2/m (#12)

Basic Information

Formula
Al2CdB2
Alex-ID
agm002199293
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
66.00
ų
Cell a
3.0448
Å
Cell b
3.0448
Å
Cell c
8.2331
Å
α angle
88.57
°
β angle
88.57
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CdB2
B
2.00 · 40.0%
Al
2.00 · 40.0%
Cd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1221
eV/atom
Formation energy
0.0911
eV/atom
Corrected total energy
-21.3142
eV
Raw total energy
-21.3142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2690
eV
DOS at Fermi level
0.6802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_391_spg12

Decomposition

Al Cd AlB2

Computed at

2023-03-24 07:07:34.322658

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: agm002199293).

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 agm002199293
data_agm002199293
_cell_length_a     3.04476
_cell_length_b     3.04476
_cell_length_c     8.23308
_cell_angle_alpha  88.57158
_cell_angle_beta   88.57158
_cell_angle_gamma  120.02459
_cell_volume       66.00099
_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
  B1 B 0.83335 0.16663 0.50000 1.00000
  B2 B 0.16663 0.83335 0.50000 1.00000
  Al1 Al 0.48461 0.48461 0.70103 1.00000
  Al2 Al 0.51537 0.51537 0.29897 1.00000
  Cd1 Cd 0.99998 0.99998 1.00000 1.00000
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