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K(Mg3Sn2)2

Alexandria ALEX

Alex-ID: agm003661677 · Space group: P-6m2 (#187)

Basic Information

Formula
K(Mg3Sn2)2
Alex-ID
agm003661677
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
293.09
ų
Cell a
4.5529
Å
Cell b
8.6216
Å
Cell c
8.6216
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Mg3Sn2)2
K
1.00 · 9.1%
Mg
6.00 · 54.5%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.1769
eV/atom
Corrected total energy
-28.6268
eV
Raw total energy
-28.6268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

K3Mg18Sn11 K4Sn23 Mg2Sn

Computed at

2022-04-08 11:44:54.859968

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: agm003661677).

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 agm003661677
data_agm003661677
_cell_length_a     4.55288
_cell_length_b     8.62161
_cell_length_c     8.62161
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.08517
_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 0.00000 1.00000
  Mg1 Mg 0.00000 0.53523 0.07046 1.00000
  Mg2 Mg 0.50000 0.59545 0.79773 1.00000
  Mg3 Mg 0.00000 0.53523 0.46477 1.00000
  Mg4 Mg 0.00000 0.92954 0.46477 1.00000
  Mg5 Mg 0.50000 0.20228 0.79773 1.00000
  Mg6 Mg 0.50000 0.20228 0.40455 1.00000
  Sn1 Sn 0.50000 0.80419 0.60838 1.00000
  Sn2 Sn 0.50000 0.39162 0.19581 1.00000
  Sn3 Sn 0.50000 0.80419 0.19581 1.00000
  Sn4 Sn 0.00000 0.33333 0.66667 1.00000
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