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Ac4CuNi2

Alexandria ALEX

Alex-ID: agm005990573 · Space group: C2/m (#12)

Basic Information

Formula
Ac4CuNi2
Alex-ID
agm005990573
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.14
ų
Cell a
4.2186
Å
Cell b
6.5549
Å
Cell c
8.6171
Å
α angle
110.70
°
β angle
104.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4CuNi2
Ac
4.00 · 57.1%
Cu
1.00 · 14.3%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.0998
eV/atom
Corrected total energy
-32.8600
eV
Raw total energy
-32.8600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1881_spg12

Decomposition

Ac2Ni AcCu2 AcNi

Computed at

2023-10-14 01:51:40

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: agm005990573).

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 agm005990573
data_agm005990573
_cell_length_a     4.21864
_cell_length_b     6.55488
_cell_length_c     8.61713
_cell_angle_alpha  110.69842
_cell_angle_beta   104.16899
_cell_angle_gamma  90.00000
_cell_volume       215.13929
_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 0.10983 0.70797 0.21967 1.00000
  Ac2 Ac 0.89017 0.29203 0.78033 1.00000
  Ac3 Ac 0.34881 0.76071 0.69761 1.00000
  Ac4 Ac 0.65119 0.23929 0.30239 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.26298 0.12433 0.52596 1.00000
  Ni2 Ni 0.73702 0.87567 0.47404 1.00000
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