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Li2Ac4Ni

Alexandria ALEX

Alex-ID: agm096136015 · Space group: Pm (#6)

Basic Information

Formula
Li2Ac4Ni
Alex-ID
agm096136015
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
233.42
ų
Cell a
3.9608
Å
Cell b
6.3145
Å
Cell c
9.5133
Å
α angle
101.17
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac4Ni
Li
2.00 · 28.6%
Ac
4.00 · 57.1%
Ni
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
0.0306
eV/atom
Corrected total energy
-25.8308
eV
Raw total energy
-25.8308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0573
eV
DOS at Fermi level
7.0624
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_0_spg139

Decomposition

Ac2Ni Li Ac

Computed at

2025-04-10 21:38:21

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: agm096136015).

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 agm096136015
data_agm096136015
_cell_length_a     3.96078
_cell_length_b     6.31445
_cell_length_c     9.51326
_cell_angle_alpha  101.16810
_cell_angle_beta   89.98985
_cell_angle_gamma  90.00008
_cell_volume       233.42240
_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 0.14299 0.11414 0.95215 1.00000
  Li2 Li 0.14158 0.49305 0.50378 1.00000
  Ac1 Ac 0.14336 0.61547 0.87241 1.00000
  Ac2 Ac 0.14304 0.93102 0.28314 1.00000
  Ac3 Ac 0.64292 0.03818 0.65534 1.00000
  Ac4 Ac 0.64279 0.41035 0.18467 1.00000
  Ni1 Ni 0.64333 0.89778 0.04851 1.00000
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