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MoBr2

Alexandria ALEX

Alex-ID: agm005456774 · Space group: C2/m (#12)

Basic Information

Formula
MoBr2
Alex-ID
agm005456774
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.36
ų
Cell a
6.3775
Å
Cell b
6.3775
Å
Cell c
9.8421
Å
α angle
53.74
°
β angle
53.74
°
γ angle
30.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoBr2
Mo
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5487
eV/atom
Formation energy
-0.1188
eV/atom
Corrected total energy
-29.0667
eV
Raw total energy
-29.0667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1173
eV
DOS at Fermi level
2.1697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2639_spg12

Decomposition

MoBr2

Computed at

2023-03-22 15:49:48.905941

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: agm005456774).

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 agm005456774
data_agm005456774
_cell_length_a     6.37747
_cell_length_b     6.37747
_cell_length_c     9.84211
_cell_angle_alpha  53.73646
_cell_angle_beta   53.73646
_cell_angle_gamma  30.24723
_cell_volume       159.35854
_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
  Mo1 Mo 0.80393 0.80393 0.06813 1.00000
  Mo2 Mo 0.19607 0.19607 0.93187 1.00000
  Br1 Br 0.44441 0.44441 0.82479 1.00000
  Br2 Br 0.22884 0.22884 0.31636 1.00000
  Br3 Br 0.77116 0.77116 0.68364 1.00000
  Br4 Br 0.55559 0.55559 0.17521 1.00000
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