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Ac8Co3Pd

Alexandria ALEX

Alex-ID: agm005997522 · Space group: R-3m (#166)

Basic Information

Formula
Ac8Co3Pd
Alex-ID
agm005997522
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
431.10
ų
Cell a
8.6472
Å
Cell b
8.6479
Å
Cell c
8.3049
Å
α angle
121.19
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Co3Pd
Ac
8.00 · 66.7%
Co
3.00 · 25.0%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.1564
eV/atom
Corrected total energy
-61.3089
eV
Raw total energy
-61.3089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

Ac3Co Ac7Pd3 AcCo

Computed at

2023-09-08 00:30:41.602039

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: agm005997522).

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 agm005997522
data_agm005997522
_cell_length_a     8.64720
_cell_length_b     8.64790
_cell_length_c     8.30487
_cell_angle_alpha  121.18860
_cell_angle_beta   89.99999
_cell_angle_gamma  119.99729
_cell_volume       431.10382
_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 0.25559 0.51118 0.76637 1.00000
  Ac2 Ac 0.74441 0.48882 0.23363 1.00000
  Ac3 Ac 0.27310 0.02095 0.76856 1.00000
  Ac4 Ac 0.74784 0.02095 0.76856 1.00000
  Ac5 Ac 0.74823 0.49646 0.76896 1.00000
  Ac6 Ac 0.25177 0.50354 0.23104 1.00000
  Ac7 Ac 0.25216 0.97905 0.23144 1.00000
  Ac8 Ac 0.72690 0.97905 0.23144 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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