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K8Na6Mg

Alexandria ALEX

Alex-ID: agm072149897 · Space group: R-3 (#148)

Basic Information

Formula
K8Na6Mg
Alex-ID
agm072149897
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
841.64
ų
Cell a
9.4714
Å
Cell b
9.4714
Å
Cell c
9.4714
Å
α angle
85.33
°
β angle
85.33
°
γ angle
85.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Na6Mg
K
8.00 · 53.3%
Na
6.00 · 40.0%
Mg
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
0.0893
eV/atom
Corrected total energy
-16.9875
eV
Raw total energy
-16.9875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0380
eV
DOS at Fermi level
8.4230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

K KNa2 Mg

Computed at

2024-10-06 19:29:32.134048

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: agm072149897).

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 agm072149897
data_agm072149897
_cell_length_a     9.47141
_cell_length_b     9.47141
_cell_length_c     9.47141
_cell_angle_alpha  85.33270
_cell_angle_beta   85.33270
_cell_angle_gamma  85.33270
_cell_volume       841.63804
_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 0.22323 0.22323 0.22323 1.00000
  K2 K 0.77677 0.77677 0.77677 1.00000
  K3 K 0.81139 0.07568 0.35628 1.00000
  K4 K 0.35628 0.81139 0.07568 1.00000
  K5 K 0.07568 0.35628 0.81139 1.00000
  K6 K 0.18861 0.92432 0.64372 1.00000
  K7 K 0.64372 0.18861 0.92432 1.00000
  K8 K 0.92432 0.64372 0.18861 1.00000
  Na1 Na 0.22735 0.55848 0.45873 1.00000
  Na2 Na 0.45873 0.22735 0.55848 1.00000
  Na3 Na 0.55848 0.45873 0.22735 1.00000
  Na4 Na 0.77265 0.44152 0.54127 1.00000
  Na5 Na 0.54127 0.77265 0.44152 1.00000
  Na6 Na 0.44152 0.54127 0.77265 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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