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K(MnBr4)2

Alexandria ALEX

Alex-ID: agm005995419 · Space group: P-3m1 (#164)

Basic Information

Formula
K(MnBr4)2
Alex-ID
agm005995419
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
421.83
ų
Cell a
8.0641
Å
Cell b
7.7715
Å
Cell c
7.7716
Å
α angle
119.99
°
β angle
89.97
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(MnBr4)2
K
1.00 · 9.1%
Mn
2.00 · 18.2%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.7219
eV/atom
Corrected total energy
-40.7652
eV
Raw total energy
-40.7652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.2319
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C8_9_spg164

Decomposition

K2MnBr6 MnBr3 Br

Computed at

2023-10-20 17:59:14

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: agm005995419).

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 agm005995419
data_agm005995419
_cell_length_a     8.06409
_cell_length_b     7.77147
_cell_length_c     7.77160
_cell_angle_alpha  119.99038
_cell_angle_beta   89.97137
_cell_angle_gamma  90.03319
_cell_volume       421.83443
_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 0.00000 0.00000 0.99999 1.00000
  Mn1 Mn 0.22191 0.33341 0.66664 1.00000
  Mn2 Mn 0.77809 0.66659 0.33334 1.00000
  Br1 Br 0.06505 0.66648 0.33340 1.00000
  Br2 Br 0.93495 0.33352 0.66657 1.00000
  Br3 Br 0.68293 0.82925 0.16883 1.00000
  Br4 Br 0.31702 0.16861 0.33941 1.00000
  Br5 Br 0.31705 0.66065 0.82947 1.00000
  Br6 Br 0.31707 0.17076 0.83115 1.00000
  Br7 Br 0.68298 0.83139 0.66057 1.00000
  Br8 Br 0.68295 0.33935 0.17053 1.00000
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