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Li2MoBr8

Alexandria ALEX

Alex-ID: agm006002016 · Space group: C2/m (#12)

Basic Information

Formula
Li2MoBr8
Alex-ID
agm006002016
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.40
ų
Cell a
6.5685
Å
Cell b
8.0194
Å
Cell c
8.0194
Å
α angle
52.58
°
β angle
88.97
°
γ angle
88.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MoBr8
Li
2.00 · 18.2%
Mo
1.00 · 9.1%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-0.6723
eV/atom
Corrected total energy
-35.4376
eV
Raw total energy
-35.4376
eV

Electronic Structure

Indirect band gap
0.0060
eV
Direct band gap
0.0387
eV
DOS at Fermi level
4.2304
Total magnetisation
0.0136
μB

Additional Information

Prototype ID

AB2C8_331_spg12

Decomposition

MoBr5 Br LiBr

Computed at

2023-10-20 17:43:00

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: agm006002016).

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 agm006002016
data_agm006002016
_cell_length_a     6.56848
_cell_length_b     8.01941
_cell_length_c     8.01941
_cell_angle_alpha  52.57558
_cell_angle_beta   88.96555
_cell_angle_gamma  88.96556
_cell_volume       335.40286
_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 0.58282 0.83790 0.83790 1.00000
  Li2 Li 0.41718 0.16210 0.16210 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.23429 0.30772 0.80885 1.00000
  Br2 Br 0.76571 0.19115 0.69228 1.00000
  Br3 Br 0.18269 0.84528 0.84528 1.00000
  Br4 Br 0.81731 0.15472 0.15472 1.00000
  Br5 Br 0.23429 0.80885 0.30772 1.00000
  Br6 Br 0.76571 0.69228 0.19115 1.00000
  Br7 Br 0.70297 0.67832 0.67832 1.00000
  Br8 Br 0.29703 0.32168 0.32168 1.00000
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