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Mg9Sn5

Alexandria ALEX

Alex-ID: agm003237486 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Mg9Sn5
Alex-ID
agm003237486
Elements
2
Sites
28
Space group
R3 (#146)
Crystal system
trigonal
Volume
682.78
ų
Cell a
8.8745
Å
Cell b
8.8745
Å
Cell c
8.8745
Å
α angle
96.82
°
β angle
96.82
°
γ angle
96.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg9Sn5
Mg
18.00 · 64.3%
Sn
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.1818
eV/atom
Corrected total energy
-73.8222
eV
Raw total energy
-73.8222
eV

Electronic Structure

Indirect band gap
0.0337
eV
Direct band gap
0.4101
eV
DOS at Fermi level
3.1217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B9_9_spg146

Decomposition

Mg2Sn Sn

Computed at

2021-12-14 14:17:33.710317

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: agm003237486).

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 agm003237486
data_agm003237486
_cell_length_a     8.87455
_cell_length_b     8.87455
_cell_length_c     8.87455
_cell_angle_alpha  96.82351
_cell_angle_beta   96.82351
_cell_angle_gamma  96.82351
_cell_volume       682.77928
_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
  Mg1 Mg 0.75048 0.34912 0.65911 1.00000
  Mg2 Mg 0.34912 0.65911 0.75048 1.00000
  Mg3 Mg 0.65911 0.75048 0.34912 1.00000
  Mg4 Mg 0.25675 0.66163 0.34957 1.00000
  Mg5 Mg 0.66163 0.34957 0.25675 1.00000
  Mg6 Mg 0.34957 0.25675 0.66163 1.00000
  Mg7 Mg 0.60603 0.97918 0.67620 1.00000
  Mg8 Mg 0.97918 0.67620 0.60603 1.00000
  Mg9 Mg 0.67620 0.60603 0.97918 1.00000
  Mg10 Mg 0.40404 0.03135 0.33509 1.00000
  Mg11 Mg 0.08217 0.67972 0.99773 1.00000
  Mg12 Mg 0.99773 0.08217 0.67972 1.00000
  Mg13 Mg 0.67972 0.99773 0.08217 1.00000
  Mg14 Mg 0.92783 0.32617 0.00968 1.00000
  Mg15 Mg 0.00968 0.92783 0.32617 1.00000
  Mg16 Mg 0.32617 0.00968 0.92783 1.00000
  Mg17 Mg 0.33509 0.40404 0.03135 1.00000
  Mg18 Mg 0.03135 0.33509 0.40404 1.00000
  Sn1 Sn 0.14129 0.14129 0.14129 1.00000
  Sn2 Sn 0.87487 0.87487 0.87487 1.00000
  Sn3 Sn 0.37563 0.37563 0.37563 1.00000
  Sn4 Sn 0.64048 0.64048 0.64048 1.00000
  Sn5 Sn 0.59291 0.25382 0.91740 1.00000
  Sn6 Sn 0.25382 0.91740 0.59291 1.00000
  Sn7 Sn 0.91740 0.59291 0.25382 1.00000
  Sn8 Sn 0.41634 0.75415 0.09225 1.00000
  Sn9 Sn 0.75415 0.09225 0.41634 1.00000
  Sn10 Sn 0.09225 0.41634 0.75415 1.00000
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