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Al2Cd3Ag4

Alexandria ALEX

Alex-ID: agm005644272 · Space group: C2/m (#12)

Basic Information

Formula
Al2Cd3Ag4
Alex-ID
agm005644272
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.90
ų
Cell a
3.0028
Å
Cell b
6.3031
Å
Cell c
9.3314
Å
α angle
99.76
°
β angle
90.00
°
γ angle
103.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cd3Ag4
Al
2.00 · 22.2%
Cd
3.00 · 33.3%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
0.0090
eV/atom
Corrected total energy
-21.5862
eV
Raw total energy
-21.5862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0472
eV
DOS at Fermi level
1.5349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_687_spg12

Decomposition

Cd8Ag5 AlAg2 AlAg

Computed at

2023-06-26 16:35:26.242593

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: agm005644272).

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 agm005644272
data_agm005644272
_cell_length_a     3.00284
_cell_length_b     6.30312
_cell_length_c     9.33136
_cell_angle_alpha  99.75995
_cell_angle_beta   89.99999
_cell_angle_gamma  103.78047
_cell_volume       168.89975
_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 0.67135 0.34270 0.21766 1.00000
  Al2 Al 0.32865 0.65730 0.78234 1.00000
  Cd1 Cd 0.65671 0.31341 0.55634 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.34329 0.68659 0.44366 1.00000
  Ag1 Ag 0.32534 0.65067 0.11426 1.00000
  Ag2 Ag 0.98801 0.97602 0.68202 1.00000
  Ag3 Ag 0.01199 0.02398 0.31798 1.00000
  Ag4 Ag 0.67466 0.34933 0.88574 1.00000
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