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K2MnBr6

Alexandria ALEX

Alex-ID: agm002217543 · Space group: Fm-3m (#225)

Basic Information

Formula
K2MnBr6
Alex-ID
agm002217543
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
286.00
ų
Cell a
7.3954
Å
Cell b
7.3954
Å
Cell c
7.3954
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MnBr6
K
2.00 · 22.2%
Mn
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-1.1091
eV/atom
Corrected total energy
-31.3931
eV
Raw total energy
-31.3931
eV

Electronic Structure

Indirect band gap
0.5012
eV
Direct band gap
0.5218
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

K2MnBr6

Computed at

2018-07-07 16:08:41

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: agm002217543).

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 agm002217543
data_agm002217543
_cell_length_a     7.39541
_cell_length_b     7.39541
_cell_length_c     7.39541
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       286.00398
_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
  K1 K 0.25000 0.25000 0.25000 1.00000
  K2 K 0.75000 0.75000 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.76443 0.23557 0.23557 1.00000
  Br2 Br 0.23557 0.23557 0.76443 1.00000
  Br3 Br 0.23557 0.76443 0.23557 1.00000
  Br4 Br 0.76443 0.76443 0.23557 1.00000
  Br5 Br 0.76443 0.23557 0.76443 1.00000
  Br6 Br 0.23557 0.76443 0.76443 1.00000
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