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KMnBr2Cl

Alexandria ALEX

Alex-ID: agm005000985 · Space group: I4cm (#108)

Basic Information

Formula
KMnBr2Cl
Alex-ID
agm005000985
Elements
4
Sites
10
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
296.29
ų
Cell a
7.2092
Å
Cell b
7.2092
Å
Cell c
7.6476
Å
α angle
118.12
°
β angle
118.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnBr2Cl
K
2.00 · 20.0%
Mn
2.00 · 20.0%
Br
4.00 · 40.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-1.3438
eV/atom
Corrected total energy
-43.1807
eV
Raw total energy
-43.1807
eV

Electronic Structure

Indirect band gap
1.2167
eV
Direct band gap
1.2198
eV
DOS at Fermi level
-0.0004
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2_4_spg108

Decomposition

K2MnCl4 K2MnBr4 MnBr2

Computed at

2022-07-04 03:49:19.784132

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: agm005000985).

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 agm005000985
data_agm005000985
_cell_length_a     7.20920
_cell_length_b     7.20920
_cell_length_c     7.64759
_cell_angle_alpha  118.12115
_cell_angle_beta   118.12115
_cell_angle_gamma  90.00000
_cell_volume       296.28635
_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 0.74646 0.24646 0.49292 1.00000
  K2 K 0.24646 0.74646 0.49292 1.00000
  Mn1 Mn 0.03221 0.03221 0.06441 1.00000
  Mn2 Mn 0.53221 0.53221 0.06441 1.00000
  Br1 Br 0.30120 0.80120 0.98232 1.00000
  Br2 Br 0.80120 0.68112 0.98232 1.00000
  Br3 Br 0.68112 0.18112 0.98232 1.00000
  Br4 Br 0.18112 0.30120 0.98232 1.00000
  Cl1 Cl 0.73923 0.73923 0.47847 1.00000
  Cl2 Cl 0.23923 0.23923 0.47847 1.00000
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