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Ac2Cu3AgPd12

Alexandria ALEX

Alex-ID: agm004499804 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Cu3AgPd12
Alex-ID
agm004499804
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
374.59
ų
Cell a
7.8263
Å
Cell b
7.8263
Å
Cell c
7.8263
Å
α angle
64.81
°
β angle
64.81
°
γ angle
64.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Cu3AgPd12
Ac
2.00 · 11.1%
Cu
3.00 · 16.7%
Ag
1.00 · 5.6%
Pd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4941
eV/atom
Formation energy
0.0857
eV/atom
Corrected total energy
-84.3192
eV
Raw total energy
-84.3192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
12.7376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_101_spg166

Decomposition

Ag2Pd Cu2Pd AcPd5

Computed at

2022-06-19 06:27:11.299473

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: agm004499804).

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 agm004499804
data_agm004499804
_cell_length_a     7.82628
_cell_length_b     7.82628
_cell_length_c     7.82628
_cell_angle_alpha  64.80564
_cell_angle_beta   64.80564
_cell_angle_gamma  64.80564
_cell_volume       374.59325
_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 0.61163 0.61163 0.61163 1.00000
  Ac2 Ac 0.38837 0.38837 0.38837 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.36809 0.36809 0.88806 1.00000
  Pd2 Pd 0.85588 0.85588 0.38842 1.00000
  Pd3 Pd 0.38842 0.85588 0.85588 1.00000
  Pd4 Pd 0.88806 0.36809 0.36809 1.00000
  Pd5 Pd 0.85588 0.38842 0.85588 1.00000
  Pd6 Pd 0.36809 0.88806 0.36809 1.00000
  Pd7 Pd 0.63191 0.63191 0.11194 1.00000
  Pd8 Pd 0.14412 0.14412 0.61158 1.00000
  Pd9 Pd 0.61158 0.14412 0.14412 1.00000
  Pd10 Pd 0.11194 0.63191 0.63191 1.00000
  Pd11 Pd 0.14412 0.61158 0.14412 1.00000
  Pd12 Pd 0.63191 0.11194 0.63191 1.00000
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