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K5Mg

Alexandria ALEX

Alex-ID: agm005481237 · Space group: Cm (#8)

Basic Information

Formula
K5Mg
Alex-ID
agm005481237
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
366.42
ų
Cell a
8.5503
Å
Cell b
8.5503
Å
Cell c
9.7719
Å
α angle
73.12
°
β angle
73.12
°
γ angle
32.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Mg
K
5.00 · 83.3%
Mg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0968
eV/atom
Formation energy
0.0968
eV/atom
Corrected total energy
-6.5249
eV
Raw total energy
-6.5249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

Mg K

Computed at

2023-03-21 12:52:01.149958

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: agm005481237).

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 agm005481237
data_agm005481237
_cell_length_a     8.55026
_cell_length_b     8.55026
_cell_length_c     9.77192
_cell_angle_alpha  73.11510
_cell_angle_beta   73.11510
_cell_angle_gamma  32.55656
_cell_volume       366.41814
_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 0.95297 0.95297 0.02847 1.00000
  K2 K 0.64243 0.64243 0.19276 1.00000
  K3 K 0.30665 0.30665 0.37815 1.00000
  K4 K 0.96205 0.96205 0.59263 1.00000
  K5 K 0.66618 0.66618 0.74102 1.00000
  Mg1 Mg 0.30305 0.30305 0.90030 1.00000
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