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Ac6CuPd5

Alexandria ALEX

Alex-ID: agm006135481 · Space group: C2/m (#12)

Basic Information

Formula
Ac6CuPd5
Alex-ID
agm006135481
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.36
ų
Cell a
7.6852
Å
Cell b
7.6548
Å
Cell c
7.6548
Å
α angle
119.90
°
β angle
99.54
°
γ angle
99.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6CuPd5
Ac
6.00 · 50.0%
Pd
5.00 · 41.7%
Cu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
-0.6539
eV/atom
Corrected total energy
-62.6212
eV
Raw total energy
-62.6212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Ac7Pd3 AcCu2 AcPd

Computed at

2023-08-25 23:04:29.159966

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: agm006135481).

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 agm006135481
data_agm006135481
_cell_length_a     7.68524
_cell_length_b     7.65479
_cell_length_c     7.65479
_cell_angle_alpha  119.90208
_cell_angle_beta   99.54368
_cell_angle_gamma  99.54368
_cell_volume       368.35517
_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 0.74676 0.91552 0.57787 1.00000
  Ac2 Ac 0.25324 0.42213 0.08448 1.00000
  Ac3 Ac 0.25089 0.74576 0.74576 1.00000
  Ac4 Ac 0.74911 0.25424 0.25424 1.00000
  Ac5 Ac 0.74676 0.57787 0.91552 1.00000
  Ac6 Ac 0.25324 0.08448 0.42213 1.00000
  Pd1 Pd 0.50000 0.83531 0.16470 1.00000
  Pd2 Pd 0.00000 0.66711 0.33288 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 1.00000 0.33289 0.66712 1.00000
  Pd5 Pd 0.50000 0.16469 0.83530 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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