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Li4NiBr8

Alexandria ALEX

Alex-ID: agm097615328 · Space group: Pm (#6)

Basic Information

Formula
Li4NiBr8
Alex-ID
agm097615328
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
361.44
ų
Cell a
3.9002
Å
Cell b
10.2669
Å
Cell c
10.0192
Å
α angle
64.28
°
β angle
89.91
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4NiBr8
Li
4.00 · 30.8%
Ni
1.00 · 7.7%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
-0.9478
eV/atom
Corrected total energy
-39.1441
eV
Raw total energy
-39.1441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0560
eV
DOS at Fermi level
3.3749
Total magnetisation
2.0165
μB

Additional Information

Prototype ID

AB4C8_1190_spg6

Decomposition

NiBr2 Br LiBr

Computed at

2025-06-16 11:16:19

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: agm097615328).

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 agm097615328
data_agm097615328
_cell_length_a     3.90016
_cell_length_b     10.26693
_cell_length_c     10.01919
_cell_angle_alpha  64.27858
_cell_angle_beta   89.91450
_cell_angle_gamma  90.02197
_cell_volume       361.44196
_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 0.73094 0.23466 0.84187 1.00000
  Li2 Li 0.23124 0.41760 0.12524 1.00000
  Li3 Li 0.73218 0.40872 0.45553 1.00000
  Li4 Li 0.22798 0.04919 0.33982 1.00000
  Ni1 Ni 0.23208 0.84275 0.06431 1.00000
  Br1 Br 0.23175 0.08004 0.05773 1.00000
  Br2 Br 0.23119 0.59588 0.24713 1.00000
  Br3 Br 0.72946 0.66017 0.66237 1.00000
  Br4 Br 0.23144 0.30026 0.64483 1.00000
  Br5 Br 0.72733 0.85697 0.40005 1.00000
  Br6 Br 0.73027 0.24480 0.31174 1.00000
  Br7 Br 0.73148 0.44914 0.92912 1.00000
  Br8 Br 0.73266 0.85982 0.92027 1.00000
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