Navigation

HEAS Data Platform · Materials Science Database

K2Mn(BrCl2)2

Alexandria ALEX

Alex-ID: agm004565477 · Space group: I4/mmm (#139)

Basic Information

Formula
K2Mn(BrCl2)2
Alex-ID
agm004565477
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
257.29
ų
Cell a
7.1413
Å
Cell b
7.1413
Å
Cell c
7.1413
Å
α angle
89.90
°
β angle
120.06
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Mn(BrCl2)2
K
2.00 · 22.2%
Mn
1.00 · 11.1%
Br
2.00 · 22.2%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.5666
eV/atom
Corrected total energy
-33.8349
eV
Raw total energy
-33.8349
eV

Electronic Structure

Indirect band gap
0.7967
eV
Direct band gap
0.8999
eV
DOS at Fermi level
-0.0620
Total magnetisation
3.0162
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

K2MnCl6 K2MnBr6

Computed at

2022-06-19 11:57:59.526002

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: agm004565477).

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 agm004565477
data_agm004565477
_cell_length_a     7.14132
_cell_length_b     7.14132
_cell_length_c     7.14132
_cell_angle_alpha  89.89598
_cell_angle_beta   120.06007
_cell_angle_gamma  120.06007
_cell_volume       257.29177
_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 0.50000 0.75000 0.25000 1.00000
  K2 K 0.50000 0.25000 0.75000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 1.00000 0.75512 0.75512 1.00000
  Br2 Br 0.00000 0.24488 0.24488 1.00000
  Cl1 Cl 0.00000 0.77364 0.22636 1.00000
  Cl2 Cl 0.54728 0.77364 0.77364 1.00000
  Cl3 Cl 0.00000 0.22636 0.77364 1.00000
  Cl4 Cl 0.45272 0.22636 0.22636 1.00000
Get direct link