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Ac4Co2Pd

Alexandria ALEX

Alex-ID: agm005997687 · Space group: I-42d (#122)

Basic Information

Formula
Ac4Co2Pd
Alex-ID
agm005997687
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
398.38
ų
Cell a
8.0307
Å
Cell b
8.0307
Å
Cell c
8.0307
Å
α angle
68.68
°
β angle
71.44
°
γ angle
108.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Co2Pd
Ac
8.00 · 57.1%
Co
4.00 · 28.6%
Pd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-0.1847
eV/atom
Corrected total energy
-74.3340
eV
Raw total energy
-74.3340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.2028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_88_spg122

Decomposition

Ac7Pd3 AcCo AcPd

Computed at

2023-09-12 02:02:59

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: agm005997687).

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 agm005997687
data_agm005997687
_cell_length_a     8.03065
_cell_length_b     8.03073
_cell_length_c     8.03066
_cell_angle_alpha  68.68117
_cell_angle_beta   71.44355
_cell_angle_gamma  108.55318
_cell_volume       398.38335
_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 0.25375 0.02230 0.61297 1.00000
  Ac2 Ac 0.13529 0.61673 0.13704 1.00000
  Ac3 Ac 0.74625 0.13328 0.23144 1.00000
  Ac4 Ac 0.63524 0.61296 0.13329 1.00000
  Ac5 Ac 0.36476 0.23146 0.02227 1.00000
  Ac6 Ac 0.86470 0.72768 0.51856 1.00000
  Ac7 Ac 0.75375 0.13704 0.72772 1.00000
  Ac8 Ac 0.24626 0.51854 0.61670 1.00000
  Co1 Co 0.88057 0.50558 0.87498 1.00000
  Co2 Co 0.11945 0.24444 0.37500 1.00000
  Co3 Co 0.38075 0.87500 0.24426 1.00000
  Co4 Co 0.61923 0.37500 0.50576 1.00000
  Pd1 Pd 0.50000 0.75006 0.74996 1.00000
  Pd2 Pd 0.99999 0.99994 0.00005 1.00000
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