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K2Mn(BrF)2

Alexandria ALEX

Alex-ID: agm004540887 · Space group: I4/mmm (#139)

Basic Information

Formula
K2Mn(BrF)2
Alex-ID
agm004540887
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
165.20
ų
Cell a
4.4698
Å
Cell b
4.4698
Å
Cell c
8.8520
Å
α angle
104.62
°
β angle
104.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Mn(BrF)2
K
2.00 · 28.6%
Mn
1.00 · 14.3%
Br
2.00 · 28.6%
F
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-2.2396
eV/atom
Corrected total energy
-33.2380
eV
Raw total energy
-31.5571
eV

Electronic Structure

Indirect band gap
3.5743
eV
Direct band gap
4.0685
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

KBr MnF2

Computed at

2022-06-22 03:10:34.454181

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: agm004540887).

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 agm004540887
data_agm004540887
_cell_length_a     4.46984
_cell_length_b     4.46984
_cell_length_c     8.85204
_cell_angle_alpha  104.62404
_cell_angle_beta   104.62404
_cell_angle_gamma  90.00000
_cell_volume       165.20141
_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 0.37914 0.37914 0.75827 1.00000
  K2 K 0.62086 0.62086 0.24173 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.16220 0.16220 0.32440 1.00000
  Br2 Br 0.83780 0.83780 0.67560 1.00000
  F1 F 0.00000 0.50000 0.00000 1.00000
  F2 F 0.50000 0.00000 0.00000 1.00000
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