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MnSbBr6

Alexandria ALEX

Alex-ID: agm005807332 · Space group: R-3m (#166)

Basic Information

Formula
MnSbBr6
Alex-ID
agm005807332
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
377.44
ų
Cell a
6.8979
Å
Cell b
8.2746
Å
Cell c
8.2746
Å
α angle
67.41
°
β angle
73.87
°
γ angle
106.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSbBr6
Mn
1.00 · 12.5%
Sb
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-0.5751
eV/atom
Corrected total energy
-27.9302
eV
Raw total energy
-27.9302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4119
Total magnetisation
3.9980
μB

Additional Information

Prototype ID

ABC6_318_spg166

Decomposition

MnBr3 SbBr3

Computed at

2023-07-24 23:28:06.531100

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: agm005807332).

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 agm005807332
data_agm005807332
_cell_length_a     6.89790
_cell_length_b     8.27464
_cell_length_c     8.27464
_cell_angle_alpha  67.40715
_cell_angle_beta   73.86671
_cell_angle_gamma  106.13329
_cell_volume       377.43933
_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
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.13420 0.73866 0.00000 1.00000
  Br2 Br 0.39554 0.26134 0.73866 1.00000
  Br3 Br 0.86580 0.26134 1.00000 1.00000
  Br4 Br 0.86580 0.00000 0.73866 1.00000
  Br5 Br 0.60446 0.73866 0.26134 1.00000
  Br6 Br 0.13420 1.00000 0.26134 1.00000
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