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BaLiNi

Alexandria ALEX

Alex-ID: agm005508987 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
BaLiNi
Alex-ID
agm005508987
Elements
3
Sites
12
Space group
F-43m (#216)
Crystal system
cubic
Volume
313.02
ų
Cell a
6.7898
Å
Cell b
6.7898
Å
Cell c
6.7898
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiNi
Ni
4.00 · 33.3%
Ba
4.00 · 33.3%
Li
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4515
eV/atom
Formation energy
0.4137
eV/atom
Corrected total energy
-33.5173
eV
Raw total energy
-33.5173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_438_spg216

Decomposition

Ba6Ni LiNi Li

Computed at

2023-04-12 17:52:23

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: agm005508987).

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 agm005508987
data_agm005508987
_cell_length_a     6.78978
_cell_length_b     6.78978
_cell_length_c     6.78978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.01703
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
  Ni4 Ni 0.00000 0.50000 0.50000 1.00000
  Ba1 Ba 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.25000 0.25000 0.25000 1.00000
  Li2 Li 0.75000 0.75000 0.25000 1.00000
  Li3 Li 0.75000 0.25000 0.75000 1.00000
  Li4 Li 0.25000 0.75000 0.75000 1.00000
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