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K3MnCu2F9

Alexandria ALEX

Alex-ID: agm043109441 · Space group: P4/mmm (#123)

Basic Information

Formula
K3MnCu2F9
Alex-ID
agm043109441
Elements
4
Sites
15
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
211.57
ų
Cell a
4.1306
Å
Cell b
4.1306
Å
Cell c
12.4002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3MnCu2F9
K
3.00 · 20.0%
Mn
1.00 · 6.7%
Cu
2.00 · 13.3%
F
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-2.5856
eV/atom
Corrected total energy
-72.3654
eV
Raw total energy
-70.6845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
4.7293
Total magnetisation
5.8561
μB

Additional Information

Prototype ID

AB2C3D9_45_spg123

Decomposition

K2MnCuF6 K4MnCu3F12

Computed at

2024-12-21 11:09:38

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: agm043109441).

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 agm043109441
data_agm043109441
_cell_length_a     4.13060
_cell_length_b     4.13060
_cell_length_c     12.40022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.57071
_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 0.81890 1.00000
  K2 K 0.00000 0.00000 0.18110 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.33755 1.00000
  Cu2 Cu 0.50000 0.50000 0.66245 1.00000
  F1 F 0.50000 0.00000 0.00000 1.00000
  F2 F 0.50000 0.00000 0.33639 1.00000
  F3 F 0.50000 0.00000 0.66361 1.00000
  F4 F 0.50000 0.50000 0.82979 1.00000
  F5 F 0.50000 0.50000 0.17021 1.00000
  F6 F 0.50000 0.50000 0.50000 1.00000
  F7 F 0.00000 0.50000 0.00000 1.00000
  F8 F 0.00000 0.50000 0.33639 1.00000
  F9 F 0.00000 0.50000 0.66361 1.00000
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