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Li3MoBr8

Alexandria ALEX

Alex-ID: agm005995918 · Space group: C222 (#21)

Basic Information

Formula
Li3MoBr8
Alex-ID
agm005995918
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
347.86
ų
Cell a
6.6774
Å
Cell b
6.6774
Å
Cell c
8.0050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3MoBr8
Li
3.00 · 25.0%
Mo
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.9354
eV/atom
Corrected total energy
-41.1804
eV
Raw total energy
-41.1804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
6.0870
Total magnetisation
0.9989
μB

Additional Information

Prototype ID

AB3C8_227_spg21

Decomposition

MoBr5 LiBr

Computed at

2023-09-08 08:10:40.739889

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: agm005995918).

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 agm005995918
data_agm005995918
_cell_length_a     6.67736
_cell_length_b     6.67736
_cell_length_c     8.00502
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.93921
_cell_volume       347.85829
_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 0.00000 0.50000 0.17227 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.82773 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.73667 0.26333 0.50000 1.00000
  Br2 Br 0.74725 0.25275 0.00000 1.00000
  Br3 Br 0.71442 0.72207 0.72408 1.00000
  Br4 Br 0.72207 0.71442 0.27592 1.00000
  Br5 Br 0.27793 0.28558 0.27592 1.00000
  Br6 Br 0.28558 0.27793 0.72408 1.00000
  Br7 Br 0.25275 0.74725 0.00000 1.00000
  Br8 Br 0.26333 0.73667 0.50000 1.00000
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