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Mn(BrCl3)2

Alexandria ALEX

Alex-ID: agm097130285 · Space group: C2 (#5)

Basic Information

Formula
Mn(BrCl3)2
Alex-ID
agm097130285
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
381.76
ų
Cell a
7.0620
Å
Cell b
7.0015
Å
Cell c
8.4858
Å
α angle
79.47
°
β angle
100.96
°
γ angle
110.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(BrCl3)2
Mn
1.00 · 11.1%
Br
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-0.7865
eV/atom
Corrected total energy
-27.1171
eV
Raw total energy
-27.1171
eV

Electronic Structure

Indirect band gap
0.3390
eV
Direct band gap
0.4508
eV
DOS at Fermi level
0.0051
Total magnetisation
2.9501
μB

Additional Information

Prototype ID

AB2C6_372_spg148

Decomposition

BrCl MnCl4

Computed at

2025-04-08 13:10:00

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: agm097130285).

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 agm097130285
data_agm097130285
_cell_length_a     7.06198
_cell_length_b     7.00151
_cell_length_c     8.48581
_cell_angle_alpha  79.46800
_cell_angle_beta   100.95736
_cell_angle_gamma  110.91199
_cell_volume       381.75976
_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 0.50527 0.50388 0.75074 1.00000
  Br1 Br 0.22956 0.97477 0.09506 1.00000
  Br2 Br 0.97240 0.23031 0.40363 1.00000
  Cl1 Cl 0.31447 0.40814 0.93834 1.00000
  Cl2 Cl 0.40365 0.31226 0.56074 1.00000
  Cl3 Cl 0.48963 0.80447 0.68554 1.00000
  Cl4 Cl 0.66231 0.12368 0.26801 1.00000
  Cl5 Cl 0.80008 0.47848 0.81740 1.00000
  Cl6 Cl 0.12262 0.66401 0.23054 1.00000
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