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Ac8CuNi2

Alexandria ALEX

Alex-ID: agm006004100 · Space group: Cm (#8)

Basic Information

Formula
Ac8CuNi2
Alex-ID
agm006004100
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
391.31
ų
Cell a
6.7309
Å
Cell b
8.1973
Å
Cell c
8.1973
Å
α angle
114.97
°
β angle
99.24
°
γ angle
99.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8CuNi2
Ac
8.00 · 72.7%
Cu
1.00 · 9.1%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
0.0159
eV/atom
Corrected total energy
-48.4206
eV
Raw total energy
-48.4206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1555_spg8

Decomposition

Ac2Ni AcCu2 Ac

Computed at

2023-09-27 19:38:51

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: agm006004100).

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 agm006004100
data_agm006004100
_cell_length_a     6.73091
_cell_length_b     8.19731
_cell_length_c     8.19731
_cell_angle_alpha  114.96631
_cell_angle_beta   99.23905
_cell_angle_gamma  99.23905
_cell_volume       391.30973
_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 0.58158 0.35542 0.08758 1.00000
  Ac2 Ac 0.58158 0.08758 0.35542 1.00000
  Ac3 Ac 0.17362 0.36540 0.36540 1.00000
  Ac4 Ac 0.97618 0.20422 0.78592 1.00000
  Ac5 Ac 0.97618 0.78592 0.20422 1.00000
  Ac6 Ac 0.79362 0.64019 0.64019 1.00000
  Ac7 Ac 0.36421 0.91746 0.64791 1.00000
  Ac8 Ac 0.36421 0.64791 0.91746 1.00000
  Cu1 Cu 0.19879 0.01092 0.01092 1.00000
  Ni1 Ni 0.49485 0.70692 0.31200 1.00000
  Ni2 Ni 0.49485 0.31200 0.70692 1.00000
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