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Li(Ac3Ni)2

Alexandria ALEX

Alex-ID: agm005803285 · Space group: Immm (#71)

Basic Information

Formula
Li(Ac3Ni)2
Alex-ID
agm005803285
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
606.97
ų
Cell a
9.2491
Å
Cell b
9.2491
Å
Cell c
9.2491
Å
α angle
106.59
°
β angle
108.74
°
γ angle
113.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ac3Ni)2
Li
2.00 · 11.1%
Ac
12.00 · 66.7%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.1001
eV/atom
Corrected total energy
-78.0665
eV
Raw total energy
-78.0665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
18.3815
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Ac2Ni Li Ac

Computed at

2023-07-08 15:56:01.016043

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: agm005803285).

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 agm005803285
data_agm005803285
_cell_length_a     9.24906
_cell_length_b     9.24906
_cell_length_c     9.24906
_cell_angle_alpha  106.59096
_cell_angle_beta   108.73593
_cell_angle_gamma  113.15724
_cell_volume       606.97195
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.52667 0.70353 0.82314 1.00000
  Ac2 Ac 0.47333 0.29647 0.17686 1.00000
  Ac3 Ac 0.11961 0.29647 0.82314 1.00000
  Ac4 Ac 0.88039 0.70353 0.17686 1.00000
  Ac5 Ac 0.80367 0.77533 0.57901 1.00000
  Ac6 Ac 0.19633 0.22467 0.42099 1.00000
  Ac7 Ac 0.19633 0.77533 0.97166 1.00000
  Ac8 Ac 0.80367 0.22467 0.02834 1.00000
  Ac9 Ac 0.68480 0.35993 0.67513 1.00000
  Ac10 Ac 0.31520 0.64007 0.32487 1.00000
  Ac11 Ac 0.31520 0.99032 0.67513 1.00000
  Ac12 Ac 0.68480 0.00968 0.32487 1.00000
  Ni1 Ni 0.50000 0.37918 0.87918 1.00000
  Ni2 Ni 0.50000 0.62082 0.12082 1.00000
  Ni3 Ni 0.65803 0.00000 0.65803 1.00000
  Ni4 Ni 0.34197 1.00000 0.34197 1.00000
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