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LiAc5Ni3

Alexandria ALEX

Alex-ID: agm072833705 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
LiAc5Ni3
Alex-ID
agm072833705
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
290.97
ų
Cell a
6.3914
Å
Cell b
6.3914
Å
Cell c
8.2247
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc5Ni3
Li
1.00 · 11.1%
Ac
5.00 · 55.6%
Ni
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1932
eV/atom
Formation energy
0.0057
eV/atom
Corrected total energy
-39.7566
eV
Raw total energy
-39.7566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
8.8571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Ac2Ni AcNi Li

Computed at

2024-09-24 13:19:19.260022

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: agm072833705).

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 agm072833705
data_agm072833705
_cell_length_a     6.39142
_cell_length_b     6.39142
_cell_length_c     8.22472
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       290.96910
_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 0.00000 0.00000 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ac2 Ac 0.66667 0.33333 0.77112 1.00000
  Ac3 Ac 0.33333 0.66667 0.22888 1.00000
  Ac4 Ac 0.33333 0.66667 0.77112 1.00000
  Ac5 Ac 0.66667 0.33333 0.22888 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
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