Navigation

HEAS Data Platform · Materials Science Database

Li4NiBr

Alexandria ALEX

Alex-ID: agm005469933 · Space group: F-43m (#216)

Basic Information

Formula
Li4NiBr
Alex-ID
agm005469933
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
101.07
ų
Cell a
5.2285
Å
Cell b
5.2285
Å
Cell c
5.2285
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4NiBr
Li
4.00 · 66.7%
Ni
1.00 · 16.7%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6857
eV/atom
Formation energy
0.1507
eV/atom
Corrected total energy
-14.2079
eV
Raw total energy
-14.2079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0764
eV
DOS at Fermi level
1.7932
Total magnetisation
0.7284
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

LiNi Li LiBr

Computed at

2023-03-21 09:48:42.544766

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: agm005469933).

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 agm005469933
data_agm005469933
_cell_length_a     5.22850
_cell_length_b     5.22850
_cell_length_c     5.22850
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       101.06862
_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 0.87112 0.37629 0.37629 1.00000
  Li2 Li 0.37629 0.37629 0.87112 1.00000
  Li3 Li 0.37629 0.87112 0.37629 1.00000
  Li4 Li 0.37629 0.37629 0.37629 1.00000
  Ni1 Ni 0.75000 0.75000 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
Get direct link