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LiMnBr3

Alexandria ALEX

Alex-ID: agm005723060 · Space group: P2_1/m (#11)

Basic Information

Formula
LiMnBr3
Alex-ID
agm005723060
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
310.72
ų
Cell a
4.0047
Å
Cell b
6.7675
Å
Cell c
11.4793
Å
α angle
92.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnBr3
Li
2.00 · 20.0%
Mn
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-1.0493
eV/atom
Corrected total energy
-42.6975
eV
Raw total energy
-42.6975
eV

Electronic Structure

Indirect band gap
2.1341
eV
Direct band gap
2.2767
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC3_4974_spg11

Decomposition

MnBr2 LiBr

Computed at

2023-07-04 14:45:55.349467

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: agm005723060).

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 agm005723060
data_agm005723060
_cell_length_a     4.00473
_cell_length_b     6.76750
_cell_length_c     11.47931
_cell_angle_alpha  92.86736
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.72328
_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 0.75000 0.97548 0.15069 1.00000
  Li2 Li 0.25000 0.02452 0.84931 1.00000
  Mn1 Mn 0.75000 0.57740 0.73978 1.00000
  Mn2 Mn 0.25000 0.42260 0.26022 1.00000
  Br1 Br 0.75000 0.77842 0.92941 1.00000
  Br2 Br 0.25000 0.22158 0.07059 1.00000
  Br3 Br 0.75000 0.28878 0.36793 1.00000
  Br4 Br 0.25000 0.71122 0.63207 1.00000
  Br5 Br 0.75000 0.21513 0.74784 1.00000
  Br6 Br 0.25000 0.78487 0.25216 1.00000
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