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K4MgCu3F12

Alexandria ALEX

Alex-ID: agm005286382 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
K4MgCu3F12
Alex-ID
agm005286382
Elements
4
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
270.46
ų
Cell a
5.7412
Å
Cell b
5.7412
Å
Cell c
8.2053
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4MgCu3F12
K
4.00 · 20.0%
Mg
1.00 · 5.0%
Cu
3.00 · 15.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-2.6476
eV/atom
Corrected total energy
-88.4819
eV
Raw total energy
-88.4819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
7.1003
Total magnetisation
2.8535
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

KCuF3 KMgF3

Computed at

2023-05-08 01:18:08.933799

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: agm005286382).

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 agm005286382
data_agm005286382
_cell_length_a     5.74120
_cell_length_b     5.74120
_cell_length_c     8.20530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.04709
_cell_volume       270.45814
_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 0.50000 0.75255 1.00000
  K2 K 0.50000 0.00000 0.24745 1.00000
  K3 K 0.50000 0.00000 0.75255 1.00000
  K4 K 0.00000 0.50000 0.24745 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  F1 F 0.24834 0.24834 0.00000 1.00000
  F2 F 0.75027 0.75027 0.50000 1.00000
  F3 F 0.24973 0.24973 0.50000 1.00000
  F4 F 0.75166 0.75166 0.00000 1.00000
  F5 F 0.24951 0.75049 0.50000 1.00000
  F6 F 0.75026 0.24974 0.00000 1.00000
  F7 F 0.24974 0.75026 0.00000 1.00000
  F8 F 0.75049 0.24951 0.50000 1.00000
  F9 F 0.00000 0.00000 0.74573 1.00000
  F10 F 0.50000 0.50000 0.24341 1.00000
  F11 F 0.50000 0.50000 0.75659 1.00000
  F12 F 0.00000 0.00000 0.25427 1.00000
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