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Mo(HBr3)2

Alexandria ALEX

Alex-ID: agm005759093 · Space group: P-1 (#2)

Basic Information

Formula
Mo(HBr3)2
Alex-ID
agm005759093
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
611.21
ų
Cell a
10.3562
Å
Cell b
8.7104
Å
Cell c
13.7178
Å
α angle
57.78
°
β angle
139.98
°
γ angle
100.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo(HBr3)2
Mo
2.00 · 11.1%
H
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.3714
eV/atom
Corrected total energy
-61.3804
eV
Raw total energy
-61.3804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
10.1472
Total magnetisation
4.0122
μB

Additional Information

Prototype ID

AB2C6_2627_spg2

Decomposition

MoBr4 HBr

Computed at

2023-07-12 23:14:41.529839

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: agm005759093).

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 agm005759093
data_agm005759093
_cell_length_a     10.35615
_cell_length_b     8.71043
_cell_length_c     13.71778
_cell_angle_alpha  57.78152
_cell_angle_beta   139.97929
_cell_angle_gamma  100.38306
_cell_volume       611.21364
_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 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  H1 H 0.89544 0.59430 0.77352 1.00000
  H2 H 0.57880 0.18433 0.56173 1.00000
  H3 H 0.42120 0.81567 0.43827 1.00000
  H4 H 0.10456 0.40570 0.22648 1.00000
  Br1 Br 0.22189 0.99711 0.24641 1.00000
  Br2 Br 0.22654 0.17970 0.61485 1.00000
  Br3 Br 0.27462 0.31998 0.88632 1.00000
  Br4 Br 0.32846 0.74735 0.67172 1.00000
  Br5 Br 0.17138 0.75353 0.83021 1.00000
  Br6 Br 0.24735 0.50342 0.25384 1.00000
  Br7 Br 0.77811 0.00289 0.75359 1.00000
  Br8 Br 0.77346 0.82030 0.38515 1.00000
  Br9 Br 0.72538 0.68002 0.11368 1.00000
  Br10 Br 0.67154 0.25265 0.32828 1.00000
  Br11 Br 0.82862 0.24647 0.16979 1.00000
  Br12 Br 0.75265 0.49658 0.74616 1.00000
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