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Al2Zn3Cd7

Alexandria ALEX

Alex-ID: agm024998753 · Space group: P1 (#1)

Basic Information

Formula
Al2Zn3Cd7
Alex-ID
agm024998753
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
246.32
ų
Cell a
5.4332
Å
Cell b
5.3666
Å
Cell c
9.4704
Å
α angle
96.20
°
β angle
110.90
°
γ angle
102.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Zn3Cd7
Al
2.00 · 16.7%
Zn
3.00 · 25.0%
Cd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
0.0935
eV/atom
Corrected total energy
-16.6687
eV
Raw total energy
-16.6687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1390
eV
DOS at Fermi level
3.2953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_716_spg2

Decomposition

Al3Zn4 Zn Cd

Computed at

2025-05-15 09:56:01

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: agm024998753).

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 agm024998753
data_agm024998753
_cell_length_a     5.43325
_cell_length_b     5.36657
_cell_length_c     9.47035
_cell_angle_alpha  96.19612
_cell_angle_beta   110.90021
_cell_angle_gamma  102.71122
_cell_volume       246.32264
_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 0.44228 0.73424 0.04166 1.00000
  Al2 Al 0.54457 0.24792 0.96156 1.00000
  Zn1 Zn 0.02271 0.03342 0.00403 1.00000
  Zn2 Zn 0.12171 0.84554 0.77181 1.00000
  Zn3 Zn 0.86575 0.13594 0.22695 1.00000
  Cd1 Cd 0.02426 0.51755 0.49299 1.00000
  Cd2 Cd 0.30950 0.10424 0.55692 1.00000
  Cd3 Cd 0.56925 0.66136 0.75885 1.00000
  Cd4 Cd 0.92600 0.30769 0.77214 1.00000
  Cd5 Cd 0.68043 0.89945 0.44802 1.00000
  Cd6 Cd 0.04892 0.67165 0.19287 1.00000
  Cd7 Cd 0.44468 0.34106 0.27220 1.00000
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