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Ac3Al2Cd9

Alexandria ALEX

Alex-ID: agm005602401 · Space group: Immm (#71)

Basic Information

Formula
Ac3Al2Cd9
Alex-ID
agm005602401
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
368.14
ų
Cell a
9.1420
Å
Cell b
9.1420
Å
Cell c
9.1420
Å
α angle
148.58
°
β angle
109.40
°
γ angle
79.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Al2Cd9
Ac
3.00 · 21.4%
Al
2.00 · 14.3%
Cd
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-0.2504
eV/atom
Corrected total energy
-31.6335
eV
Raw total energy
-31.6335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

AcCd3 Ac(AlCd)2 Ac3Cd11

Computed at

2023-06-18 16:21:11.771856

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: agm005602401).

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 agm005602401
data_agm005602401
_cell_length_a     9.14196
_cell_length_b     9.14196
_cell_length_c     9.14196
_cell_angle_alpha  148.58195
_cell_angle_beta   109.40042
_cell_angle_gamma  79.30653
_cell_volume       368.14118
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.30456 0.30456 0.00000 1.00000
  Ac3 Ac 0.69544 0.69544 0.00000 1.00000
  Al1 Al 0.30198 0.50000 0.80198 1.00000
  Al2 Al 0.69802 0.50000 0.19802 1.00000
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  Cd2 Cd 0.98019 0.34342 0.63677 1.00000
  Cd3 Cd 0.01981 0.65658 0.36323 1.00000
  Cd4 Cd 0.70665 0.34342 0.36323 1.00000
  Cd5 Cd 0.29335 0.65658 0.63677 1.00000
  Cd6 Cd 0.85470 0.13583 0.71887 1.00000
  Cd7 Cd 0.14530 0.86417 0.28113 1.00000
  Cd8 Cd 0.41695 0.13583 0.28113 1.00000
  Cd9 Cd 0.58305 0.86417 0.71887 1.00000
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