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Ac(Cd2Au)4

Alexandria ALEX

Alex-ID: agm006074082 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac(Cd2Au)4
Alex-ID
agm006074082
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
286.74
ų
Cell a
5.6413
Å
Cell b
7.6671
Å
Cell c
7.6671
Å
α angle
82.22
°
β angle
68.41
°
γ angle
68.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Cd2Au)4
Ac
1.00 · 7.7%
Cd
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.2501
eV/atom
Corrected total energy
-27.8577
eV
Raw total energy
-27.8577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Ac2Cd12Au7 Cd3Au AcCd11

Computed at

2023-08-30 07:27:20.081462

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: agm006074082).

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 agm006074082
data_agm006074082
_cell_length_a     5.64128
_cell_length_b     7.66715
_cell_length_c     7.66715
_cell_angle_alpha  82.22167
_cell_angle_beta   68.41464
_cell_angle_gamma  68.41465
_cell_volume       286.74136
_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
  Cd1 Cd 1.00000 0.35206 0.64794 1.00000
  Cd2 Cd 0.00000 0.64794 0.35206 1.00000
  Cd3 Cd 0.35206 0.64794 0.64794 1.00000
  Cd4 Cd 0.64794 0.35206 0.35206 1.00000
  Cd5 Cd 0.50000 0.78297 0.21703 1.00000
  Cd6 Cd 0.50000 0.21703 0.78297 1.00000
  Cd7 Cd 0.28297 0.21703 0.21703 1.00000
  Cd8 Cd 0.71703 0.78297 0.78297 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.50000 0.50000 0.00000 1.00000
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