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Ac12Co2Pd5

Alexandria ALEX

Alex-ID: agm005652893 · Space group: C2/m (#12)

Basic Information

Formula
Ac12Co2Pd5
Alex-ID
agm005652893
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
663.68
ų
Cell a
8.1757
Å
Cell b
9.5766
Å
Cell c
9.7017
Å
α angle
104.06
°
β angle
114.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Co2Pd5
Ac
12.00 · 63.2%
Co
2.00 · 10.5%
Pd
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.3938
eV/atom
Corrected total energy
-96.9955
eV
Raw total energy
-96.9955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
17.9921
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

Ac7Pd3 AcCo AcPd

Computed at

2023-06-23 05:24:01.660689

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: agm005652893).

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 agm005652893
data_agm005652893
_cell_length_a     8.17569
_cell_length_b     9.57658
_cell_length_c     9.70173
_cell_angle_alpha  104.06464
_cell_angle_beta   114.91998
_cell_angle_gamma  90.00000
_cell_volume       663.68455
_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 0.01165 0.80893 0.02331 1.00000
  Ac2 Ac 0.90954 0.09920 0.34017 1.00000
  Ac3 Ac 0.43063 0.09920 0.34017 1.00000
  Ac4 Ac 0.89771 0.56065 0.29287 1.00000
  Ac5 Ac 0.39516 0.56065 0.29287 1.00000
  Ac6 Ac 0.49594 0.21293 0.99187 1.00000
  Ac7 Ac 0.50406 0.78707 0.00813 1.00000
  Ac8 Ac 0.10229 0.43935 0.70713 1.00000
  Ac9 Ac 0.60484 0.43935 0.70713 1.00000
  Ac10 Ac 0.09046 0.90080 0.65983 1.00000
  Ac11 Ac 0.56937 0.90080 0.65983 1.00000
  Ac12 Ac 0.98835 0.19107 0.97669 1.00000
  Co1 Co 0.25658 0.00000 0.00000 1.00000
  Co2 Co 0.74342 1.00000 1.00000 1.00000
  Pd1 Pd 0.70468 0.36188 0.40937 1.00000
  Pd2 Pd 0.68848 0.83605 0.37695 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.31152 0.16395 0.62305 1.00000
  Pd5 Pd 0.29532 0.63812 0.59063 1.00000
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