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LiAc2(Ni4B)3

Alexandria ALEX

Alex-ID: agm004499487 · Space group: R-3m (#166)

Basic Information

Formula
LiAc2(Ni4B)3
Alex-ID
agm004499487
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
251.19
ų
Cell a
6.7125
Å
Cell b
6.7125
Å
Cell c
6.7125
Å
α angle
68.25
°
β angle
68.25
°
γ angle
68.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc2(Ni4B)3
Li
1.00 · 5.6%
Ac
2.00 · 11.1%
Ni
12.00 · 66.7%
B
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2803
eV/atom
Formation energy
-0.0161
eV/atom
Corrected total energy
-99.8592
eV
Raw total energy
-99.8592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

AcNi4B Li2Ni3B AcNi5 Ac(Ni2B)6

Computed at

2022-06-21 15:50:13.754779

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: agm004499487).

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 agm004499487
data_agm004499487
_cell_length_a     6.71245
_cell_length_b     6.71245
_cell_length_c     6.71245
_cell_angle_alpha  68.24901
_cell_angle_beta   68.24901
_cell_angle_gamma  68.24901
_cell_volume       251.19239
_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 0.61683 0.61683 0.61683 1.00000
  Ac2 Ac 0.38317 0.38317 0.38317 1.00000
  Ni1 Ni 0.28900 0.28900 0.89979 1.00000
  Ni2 Ni 0.88654 0.88654 0.36214 1.00000
  Ni3 Ni 0.36214 0.88654 0.88654 1.00000
  Ni4 Ni 0.89979 0.28900 0.28900 1.00000
  Ni5 Ni 0.88654 0.36214 0.88654 1.00000
  Ni6 Ni 0.28900 0.89979 0.28900 1.00000
  Ni7 Ni 0.71100 0.71100 0.10021 1.00000
  Ni8 Ni 0.11346 0.11346 0.63786 1.00000
  Ni9 Ni 0.63786 0.11346 0.11346 1.00000
  Ni10 Ni 0.10021 0.71100 0.71100 1.00000
  Ni11 Ni 0.11346 0.63786 0.11346 1.00000
  Ni12 Ni 0.71100 0.10021 0.71100 1.00000
  B1 B 0.50000 0.00000 0.00000 1.00000
  B2 B 0.00000 0.50000 0.00000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
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