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HEAS Data Platform · Materials Science Database

Ac2(CuNi)5

Alexandria ALEX

Alex-ID: agm005657192 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ac2(CuNi)5
Alex-ID
agm005657192
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
187.79
ų
Cell a
3.9698
Å
Cell b
5.2389
Å
Cell c
9.0296
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(CuNi)5
Ac
2.00 · 16.7%
Cu
5.00 · 41.7%
Ni
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.1775
eV/atom
Corrected total energy
-60.0665
eV
Raw total energy
-60.0665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_3_spg47

Decomposition

AcCu3Ni2 AcNi5

Computed at

2023-06-19 04:13:52.607323

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: agm005657192).

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 agm005657192
data_agm005657192
_cell_length_a     3.96975
_cell_length_b     5.23890
_cell_length_c     9.02962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.79032
_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 0.00000 0.50000 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.33278 1.00000
  Cu2 Cu 0.00000 0.00000 0.82945 1.00000
  Cu3 Cu 0.00000 0.00000 0.17055 1.00000
  Cu4 Cu 0.00000 0.50000 0.66722 1.00000
  Cu5 Cu 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.74786 0.25058 1.00000
  Ni3 Ni 0.50000 0.25214 0.74942 1.00000
  Ni4 Ni 0.50000 0.25214 0.25058 1.00000
  Ni5 Ni 0.50000 0.74786 0.74942 1.00000
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