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Mn3Br7Cl

Alexandria ALEX

Alex-ID: agm005961003 · Space group: P3m1 (#156)

Basic Information

Formula
Mn3Br7Cl
Alex-ID
agm005961003
Elements
3
Sites
11
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
330.46
ų
Cell a
6.7744
Å
Cell b
7.5052
Å
Cell c
7.5052
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Br7Cl
Mn
3.00 · 27.3%
Br
7.00 · 63.6%
Cl
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.7591
eV/atom
Corrected total energy
-48.8228
eV
Raw total energy
-48.8228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9812
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB3C7_0_spg156

Decomposition

MnBr3 MnBr2 MnCl2

Computed at

2023-08-11 20:49:23.289010

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: agm005961003).

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 agm005961003
data_agm005961003
_cell_length_a     6.77442
_cell_length_b     7.50516
_cell_length_c     7.50516
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00003
_cell_angle_gamma  90.00002
_cell_volume       330.46261
_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 0.77970 0.49869 0.50131 1.00000
  Mn2 Mn 0.77970 0.49869 0.99737 1.00000
  Mn3 Mn 0.77970 0.00263 0.50131 1.00000
  Br1 Br 0.98895 0.17396 0.82604 1.00000
  Br2 Br 0.98895 0.17396 0.34792 1.00000
  Br3 Br 0.02340 0.66667 0.33333 1.00000
  Br4 Br 0.57358 0.82597 0.17403 1.00000
  Br5 Br 0.57358 0.34806 0.17403 1.00000
  Br6 Br 0.57358 0.82597 0.65194 1.00000
  Br7 Br 0.98895 0.65208 0.82604 1.00000
  Cl1 Cl 0.56503 0.33333 0.66667 1.00000
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