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Ba6LiNi2

Alexandria ALEX

Alex-ID: agm005808369 · Space group: Immm (#71)

Basic Information

Formula
Ba6LiNi2
Alex-ID
agm005808369
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
771.08
ų
Cell a
10.0085
Å
Cell b
10.0085
Å
Cell c
10.0085
Å
α angle
108.39
°
β angle
111.42
°
γ angle
108.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6LiNi2
Ba
12.00 · 66.7%
Li
2.00 · 11.1%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
0.0362
eV/atom
Corrected total energy
-49.3850
eV
Raw total energy
-49.3850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9031
Total magnetisation
0.0087
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ba6Ni LiNi

Computed at

2023-07-08 15:28:15.684195

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: agm005808369).

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 agm005808369
data_agm005808369
_cell_length_a     10.00845
_cell_length_b     10.00845
_cell_length_c     10.00845
_cell_angle_alpha  108.38910
_cell_angle_beta   111.42303
_cell_angle_gamma  108.61942
_cell_volume       771.07665
_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
  Ba1 Ba 0.51201 0.82025 0.69176 1.00000
  Ba2 Ba 0.48799 0.17975 0.30824 1.00000
  Ba3 Ba 0.12849 0.82025 0.30824 1.00000
  Ba4 Ba 0.87151 0.17975 0.69176 1.00000
  Ba5 Ba 0.79094 0.99857 0.20763 1.00000
  Ba6 Ba 0.20906 0.00143 0.79237 1.00000
  Ba7 Ba 0.20906 0.41669 0.20763 1.00000
  Ba8 Ba 0.79094 0.58331 0.79237 1.00000
  Ba9 Ba 0.68840 0.32021 0.00861 1.00000
  Ba10 Ba 0.31160 0.67979 0.99139 1.00000
  Ba11 Ba 0.31160 0.32021 0.63181 1.00000
  Ba12 Ba 0.68840 0.67979 0.36819 1.00000
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.10104 0.60104 1.00000
  Ni2 Ni 0.50000 0.89896 0.39896 1.00000
  Ni3 Ni 0.60137 0.60137 0.00000 1.00000
  Ni4 Ni 0.39863 0.39863 1.00000 1.00000
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