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K4Mg5

Alexandria ALEX

Alex-ID: agm005504496 · Space group: I4/mmm (#139)

Basic Information

Formula
K4Mg5
Alex-ID
agm005504496
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
366.25
ų
Cell a
8.7409
Å
Cell b
8.7409
Å
Cell c
8.7409
Å
α angle
95.22
°
β angle
95.22
°
γ angle
144.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Mg5
K
4.00 · 44.4%
Mg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2279
eV/atom
Formation energy
0.2279
eV/atom
Corrected total energy
-10.3302
eV
Raw total energy
-10.3302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.0129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Mg K

Computed at

2023-03-19 13:51:19.148677

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: agm005504496).

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 agm005504496
data_agm005504496
_cell_length_a     8.74087
_cell_length_b     8.74087
_cell_length_c     8.74087
_cell_angle_alpha  95.22105
_cell_angle_beta   95.22105
_cell_angle_gamma  144.88541
_cell_volume       366.24824
_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 0.30969 0.30969 1.00000
  K2 K 0.00000 0.69031 0.69031 1.00000
  K3 K 0.30969 0.00000 0.30969 1.00000
  K4 K 0.69031 0.00000 0.69031 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.36455 0.36455 0.72909 1.00000
  Mg3 Mg 0.36455 0.63545 0.00000 1.00000
  Mg4 Mg 0.63545 0.36455 0.00000 1.00000
  Mg5 Mg 0.63545 0.63545 0.27091 1.00000
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