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Sr2MgSn6

Alexandria ALEX

Alex-ID: agm005665384 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr2MgSn6
Alex-ID
agm005665384
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
264.39
ų
Cell a
6.2901
Å
Cell b
6.9681
Å
Cell c
6.9681
Å
α angle
59.96
°
β angle
90.05
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2MgSn6
Sr
2.00 · 22.2%
Mg
1.00 · 11.1%
Sn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.3766
eV/atom
Corrected total energy
-32.3796
eV
Raw total energy
-32.3796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
3.6203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Sr(MgSn)2 SrSn3 Mg2Sn

Computed at

2023-07-08 17:20:05.935022

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: agm005665384).

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 agm005665384
data_agm005665384
_cell_length_a     6.29014
_cell_length_b     6.96806
_cell_length_c     6.96806
_cell_angle_alpha  59.96162
_cell_angle_beta   90.04614
_cell_angle_gamma  90.04614
_cell_volume       264.39108
_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
  Sr1 Sr 0.83164 0.66637 0.66637 1.00000
  Sr2 Sr 0.16836 0.33363 0.33363 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.32806 0.36373 0.81837 1.00000
  Sn2 Sn 0.32770 0.81841 0.81841 1.00000
  Sn3 Sn 0.32806 0.81837 0.36373 1.00000
  Sn4 Sn 0.67194 0.63627 0.18163 1.00000
  Sn5 Sn 0.67230 0.18159 0.18159 1.00000
  Sn6 Sn 0.67194 0.18163 0.63627 1.00000
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