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Ac2Ni

Alexandria ALEX

Alex-ID: agm017237997 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Ni
Alex-ID
agm017237997
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.76
ų
Cell a
7.7060
Å
Cell b
7.7060
Å
Cell c
6.4848
Å
α angle
80.04
°
β angle
99.96
°
γ angle
148.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ni
Ac
4.00 · 66.7%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1911
eV/atom
Corrected total energy
-29.1482
eV
Raw total energy
-29.1482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0524
eV
DOS at Fermi level
6.4165
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_70_spg71

Decomposition

Ac2Ni

Computed at

2024-12-19 09:41:33

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: agm017237997).

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 agm017237997
data_agm017237997
_cell_length_a     7.70604
_cell_length_b     7.70604
_cell_length_c     6.48478
_cell_angle_alpha  80.04059
_cell_angle_beta   99.95941
_cell_angle_gamma  148.70800
_cell_volume       196.76114
_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 0.15711 0.84289 0.80204 1.00000
  Ac2 Ac 0.84289 0.15711 0.19796 1.00000
  Ac3 Ac 0.41282 0.58718 0.71779 1.00000
  Ac4 Ac 0.58718 0.41282 0.28221 1.00000
  Ni1 Ni 0.23364 0.76636 0.38018 1.00000
  Ni2 Ni 0.76636 0.23364 0.61982 1.00000
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