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Li(Ac4Ni)2

Alexandria ALEX

Alex-ID: agm006019486 · Space group: C2/m (#12)

Basic Information

Formula
Li(Ac4Ni)2
Alex-ID
agm006019486
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.22
ų
Cell a
6.2763
Å
Cell b
8.5944
Å
Cell c
8.5944
Å
α angle
115.70
°
β angle
97.43
°
γ angle
97.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ac4Ni)2
Li
1.00 · 9.1%
Ac
8.00 · 72.7%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
0.0238
eV/atom
Corrected total energy
-46.0875
eV
Raw total energy
-46.0875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_17_spg12

Decomposition

Ac2Ni Li Ac

Computed at

2023-09-27 00:04:09

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: agm006019486).

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 agm006019486
data_agm006019486
_cell_length_a     6.27626
_cell_length_b     8.59444
_cell_length_c     8.59444
_cell_angle_alpha  115.69551
_cell_angle_beta   97.43273
_cell_angle_gamma  97.43274
_cell_volume       405.21770
_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
  Li1 Li 0.00039 0.00333 0.00333 1.00000
  Ac1 Ac 0.58186 0.34582 0.08479 1.00000
  Ac2 Ac 0.58186 0.08479 0.34582 1.00000
  Ac3 Ac 0.20108 0.39570 0.39570 1.00000
  Ac4 Ac 0.99991 0.24659 0.75912 1.00000
  Ac5 Ac 0.99991 0.75912 0.24659 1.00000
  Ac6 Ac 0.79890 0.61077 0.61077 1.00000
  Ac7 Ac 0.41776 0.92136 0.66024 1.00000
  Ac8 Ac 0.41776 0.66024 0.92136 1.00000
  Ni1 Ni 0.50011 0.71089 0.29533 1.00000
  Ni2 Ni 0.50011 0.29533 0.71089 1.00000
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