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Mn3Br2Cl7

Alexandria ALEX

Alex-ID: agm101355428 · Space group: P1 (#1)

Basic Information

Formula
Mn3Br2Cl7
Alex-ID
agm101355428
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
383.65
ų
Cell a
7.7427
Å
Cell b
7.2120
Å
Cell c
10.7345
Å
α angle
65.86
°
β angle
48.61
°
γ angle
59.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Br2Cl7
Mn
3.00 · 25.0%
Br
2.00 · 16.7%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-1.0928
eV/atom
Corrected total energy
-52.7451
eV
Raw total energy
-52.7451
eV

Electronic Structure

Indirect band gap
0.0590
eV
Direct band gap
0.1633
eV
DOS at Fermi level
4.2043
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

A2B3C7_1191_spg1

Decomposition

MnCl3 MnBr3

Computed at

2025-05-15 22:33:06

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: agm101355428).

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 agm101355428
data_agm101355428
_cell_length_a     7.74274
_cell_length_b     7.21201
_cell_length_c     10.73455
_cell_angle_alpha  65.86464
_cell_angle_beta   48.60787
_cell_angle_gamma  59.10851
_cell_volume       383.64701
_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 0.28060 0.97137 0.93100 1.00000
  Mn2 Mn 0.12781 0.44878 0.20058 1.00000
  Mn3 Mn 0.80550 0.49795 0.87644 1.00000
  Br1 Br 0.09349 0.35404 0.01059 1.00000
  Br2 Br 0.56835 0.86202 0.00335 1.00000
  Cl1 Cl 0.48782 0.47030 0.53217 1.00000
  Cl2 Cl 0.54283 0.68023 0.77217 1.00000
  Cl3 Cl 0.10804 0.65236 0.60357 1.00000
  Cl4 Cl 0.09605 0.13585 0.78890 1.00000
  Cl5 Cl 0.51986 0.32843 0.13503 1.00000
  Cl6 Cl 0.96575 0.82805 0.18657 1.00000
  Cl7 Cl 0.90390 0.27062 0.45961 1.00000
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