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Pa6CoPd8

Alexandria ALEX

Alex-ID: agm072881748 · Space group: P-1 (#2)

Basic Information

Formula
Pa6CoPd8
Alex-ID
agm072881748
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
301.42
ų
Cell a
5.4611
Å
Cell b
7.3379
Å
Cell c
8.7725
Å
α angle
112.22
°
β angle
90.28
°
γ angle
110.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa6CoPd8
Pa
6.00 · 40.0%
Co
1.00 · 6.7%
Pd
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
-0.4566
eV/atom
Corrected total energy
-112.5076
eV
Raw total energy
-112.5076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.8570
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

AB6C8_742_spg2

Decomposition

PaCo Pa PaPd3

Computed at

2024-10-06 00:05:07.145773

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: agm072881748).

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 agm072881748
data_agm072881748
_cell_length_a     5.46112
_cell_length_b     7.33795
_cell_length_c     8.77247
_cell_angle_alpha  112.22287
_cell_angle_beta   90.28124
_cell_angle_gamma  110.30845
_cell_volume       301.42302
_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
  Pa1 Pa 0.31714 0.28894 0.54901 1.00000
  Pa2 Pa 0.59963 0.11248 0.88581 1.00000
  Pa3 Pa 0.77109 0.62150 0.81636 1.00000
  Pa4 Pa 0.68286 0.71106 0.45099 1.00000
  Pa5 Pa 0.40037 0.88752 0.11419 1.00000
  Pa6 Pa 0.22891 0.37850 0.18364 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.93833 0.99218 0.28311 1.00000
  Pd2 Pd 0.06167 0.00782 0.71689 1.00000
  Pd3 Pd 0.72597 0.30704 0.31799 1.00000
  Pd4 Pd 0.24237 0.81807 0.41475 1.00000
  Pd5 Pd 0.82647 0.55077 0.11382 1.00000
  Pd6 Pd 0.27403 0.69296 0.68201 1.00000
  Pd7 Pd 0.75763 0.18193 0.58525 1.00000
  Pd8 Pd 0.17353 0.44923 0.88618 1.00000
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