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Mn(HBr2)2

Alexandria ALEX

Alex-ID: agm005995476 · Space group: P-1 (#2)

Basic Information

Formula
Mn(HBr2)2
Alex-ID
agm005995476
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
189.75
ų
Cell a
3.9037
Å
Cell b
7.7296
Å
Cell c
6.4643
Å
α angle
86.75
°
β angle
81.49
°
γ angle
99.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(HBr2)2
Mn
1.00 · 14.3%
H
2.00 · 28.6%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.4794
eV/atom
Corrected total energy
-25.6963
eV
Raw total energy
-25.6963
eV

Electronic Structure

Indirect band gap
1.6145
eV
Direct band gap
1.6181
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C4_1895_spg2

Decomposition

HBr MnBr2

Computed at

2023-07-10 08:10:23.216805

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: agm005995476).

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 agm005995476
data_agm005995476
_cell_length_a     3.90366
_cell_length_b     7.72964
_cell_length_c     6.46432
_cell_angle_alpha  86.75096
_cell_angle_beta   81.48635
_cell_angle_gamma  99.24544
_cell_volume       189.75048
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.30233 0.22580 0.51555 1.00000
  H2 H 0.69767 0.77420 0.48445 1.00000
  Br1 Br 0.85925 0.70125 0.29338 1.00000
  Br2 Br 0.14075 0.29875 0.70662 1.00000
  Br3 Br 0.49819 0.84686 0.79915 1.00000
  Br4 Br 0.50181 0.15314 0.20085 1.00000
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