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Ac2Cu12Ni5

Alexandria ALEX

Alex-ID: agm005677573 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac2Cu12Ni5
Alex-ID
agm005677573
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
273.61
ų
Cell a
6.5327
Å
Cell b
6.5327
Å
Cell c
6.5327
Å
α angle
83.38
°
β angle
83.38
°
γ angle
83.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Cu12Ni5
Ac
2.00 · 10.5%
Cu
12.00 · 63.2%
Ni
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.0684
eV/atom
Corrected total energy
-88.3545
eV
Raw total energy
-88.3545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2766
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

AcCu3Ni2 AcNi5 Cu

Computed at

2023-06-26 01:40:49.482751

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: agm005677573).

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 agm005677573
data_agm005677573
_cell_length_a     6.53270
_cell_length_b     6.53270
_cell_length_c     6.53270
_cell_angle_alpha  83.37773
_cell_angle_beta   83.37772
_cell_angle_gamma  83.37773
_cell_volume       273.60796
_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 0.66678 0.66678 0.66678 1.00000
  Ac2 Ac 0.33322 0.33322 0.33322 1.00000
  Cu1 Cu 0.28374 0.71626 0.00000 1.00000
  Cu2 Cu 0.71626 0.00000 0.28374 1.00000
  Cu3 Cu 1.00000 0.28374 0.71626 1.00000
  Cu4 Cu 0.71626 0.28374 1.00000 1.00000
  Cu5 Cu 0.28374 1.00000 0.71626 1.00000
  Cu6 Cu 0.00000 0.71626 0.28374 1.00000
  Cu7 Cu 0.33904 0.33904 0.84976 1.00000
  Cu8 Cu 0.33904 0.84976 0.33904 1.00000
  Cu9 Cu 0.84976 0.33904 0.33904 1.00000
  Cu10 Cu 0.66096 0.15024 0.66096 1.00000
  Cu11 Cu 0.66096 0.66096 0.15024 1.00000
  Cu12 Cu 0.15024 0.66096 0.66096 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Ni4 Ni 0.90329 0.90329 0.90329 1.00000
  Ni5 Ni 0.09671 0.09671 0.09671 1.00000
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