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Ac3Al3Cd8

Alexandria ALEX

Alex-ID: agm005680878 · Space group: Immm (#71)

Basic Information

Formula
Ac3Al3Cd8
Alex-ID
agm005680878
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
362.43
ų
Cell a
4.8589
Å
Cell b
9.1066
Å
Cell c
9.1066
Å
α angle
72.37
°
β angle
74.53
°
γ angle
74.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Al3Cd8
Ac
3.00 · 21.4%
Al
3.00 · 21.4%
Cd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-0.2505
eV/atom
Corrected total energy
-34.4578
eV
Raw total energy
-34.4578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
7.6309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

AcCd3 Ac(AlCd)2 Ac3Cd11

Computed at

2023-06-29 09:23:32.584412

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: agm005680878).

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 agm005680878
data_agm005680878
_cell_length_a     4.85890
_cell_length_b     9.10658
_cell_length_c     9.10658
_cell_angle_alpha  72.36556
_cell_angle_beta   74.52728
_cell_angle_gamma  74.52728
_cell_volume       362.42944
_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
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.81288 0.18712 0.18712 1.00000
  Ac3 Ac 0.18712 0.81288 0.81288 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.79854 0.20146 1.00000
  Al3 Al 1.00000 0.20146 0.79854 1.00000
  Cd1 Cd 0.62964 0.08827 0.65245 1.00000
  Cd2 Cd 0.37036 0.91173 0.34755 1.00000
  Cd3 Cd 0.62964 0.65245 0.08827 1.00000
  Cd4 Cd 0.37036 0.34755 0.91173 1.00000
  Cd5 Cd 0.83925 0.79667 0.52483 1.00000
  Cd6 Cd 0.16075 0.20333 0.47517 1.00000
  Cd7 Cd 0.83925 0.52483 0.79667 1.00000
  Cd8 Cd 0.16075 0.47517 0.20333 1.00000
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