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Li2FeBr4

Alexandria ALEX

Alex-ID: agm095967491 · Space group: P2/m (#10)

Basic Information

Formula
Li2FeBr4
Alex-ID
agm095967491
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
165.79
ų
Cell a
3.8418
Å
Cell b
6.3964
Å
Cell c
6.7842
Å
α angle
83.95
°
β angle
89.98
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2FeBr4
Li
2.00 · 28.6%
Fe
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-0.9924
eV/atom
Corrected total energy
-25.9289
eV
Raw total energy
-25.9289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
4.6871
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

FeBr2 LiBr

Computed at

2025-04-10 21:01:35

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: agm095967491).

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 agm095967491
data_agm095967491
_cell_length_a     3.84178
_cell_length_b     6.39644
_cell_length_c     6.78419
_cell_angle_alpha  83.95303
_cell_angle_beta   89.98455
_cell_angle_gamma  89.98829
_cell_volume       165.78521
_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 0.00066 0.00096 0.00001 1.00000
  Li2 Li 0.50004 0.99635 0.49706 1.00000
  Fe1 Fe 0.99980 0.49996 0.00050 1.00000
  Br1 Br 0.49956 0.71378 0.16756 1.00000
  Br2 Br 0.99996 0.78405 0.69704 1.00000
  Br3 Br 0.99988 0.21685 0.30420 1.00000
  Br4 Br 0.50010 0.28805 0.83363 1.00000
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