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Al4CoPd8

Alexandria ALEX

Alex-ID: agm097769012 · Space group: Pm (#6)

Basic Information

Formula
Al4CoPd8
Alex-ID
agm097769012
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
196.39
ų
Cell a
7.1914
Å
Cell b
4.0131
Å
Cell c
7.3427
Å
α angle
90.00
°
β angle
112.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4CoPd8
Al
4.00 · 30.8%
Co
1.00 · 7.7%
Pd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1996
eV/atom
Formation energy
-0.5559
eV/atom
Corrected total energy
-70.8753
eV
Raw total energy
-70.8753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
7.1297
Total magnetisation
1.3718
μB

Additional Information

Prototype ID

AB4C8_1216_spg6

Decomposition

AlPd2 Co

Computed at

2025-06-02 04:26:49

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: agm097769012).

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 agm097769012
data_agm097769012
_cell_length_a     7.19143
_cell_length_b     4.01307
_cell_length_c     7.34269
_cell_angle_alpha  90.00000
_cell_angle_beta   112.06201
_cell_angle_gamma  90.00000
_cell_volume       196.39179
_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
  Al1 Al 0.04439 0.00000 0.12404 1.00000
  Al2 Al 0.52837 0.00000 0.03485 1.00000
  Al3 Al 0.40473 0.00000 0.49709 1.00000
  Al4 Al 0.00697 0.50000 0.60470 1.00000
  Co1 Co 0.96635 0.50000 0.91408 1.00000
  Pd1 Pd 0.74934 0.50000 0.11125 1.00000
  Pd2 Pd 0.35283 0.50000 0.10479 1.00000
  Pd3 Pd 0.41292 0.50000 0.74806 1.00000
  Pd4 Pd 0.62862 0.50000 0.49505 1.00000
  Pd5 Pd 0.15767 0.50000 0.35394 1.00000
  Pd6 Pd 0.86894 0.00000 0.39196 1.00000
  Pd7 Pd 0.72548 0.00000 0.80257 1.00000
  Pd8 Pd 0.15340 0.00000 0.81759 1.00000
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