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Sr(Mg3Sn2)2

Alexandria ALEX

Alex-ID: agm003661676 · Space group: I-42m (#121)

Basic Information

Formula
Sr(Mg3Sn2)2
Alex-ID
agm003661676
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
316.11
ų
Cell a
7.5421
Å
Cell b
7.5421
Å
Cell c
7.5421
Å
α angle
95.50
°
β angle
116.88
°
γ angle
116.88
°

Composition

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

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
-0.1564
eV/atom
Corrected total energy
-28.9888
eV
Raw total energy
-28.9888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Sr(MgSn)2 Mg2Sn

Computed at

2022-04-08 11:54:25.134673

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: agm003661676).

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 agm003661676
data_agm003661676
_cell_length_a     7.54214
_cell_length_b     7.54214
_cell_length_c     7.54214
_cell_angle_alpha  95.49798
_cell_angle_beta   116.87816
_cell_angle_gamma  116.87816
_cell_volume       316.10672
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.76841 0.49152 1.00000
  Mg2 Mg 0.00000 0.49152 0.76841 1.00000
  Mg3 Mg 0.72311 0.23159 0.23159 1.00000
  Mg4 Mg 0.50000 0.00000 0.50000 1.00000
  Mg5 Mg 0.27689 0.50848 0.50848 1.00000
  Mg6 Mg 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.13669 0.58629 1.00000
  Sn2 Sn 0.55040 0.41371 0.41371 1.00000
  Sn3 Sn 0.00000 0.58629 0.13669 1.00000
  Sn4 Sn 0.44960 0.86331 0.86331 1.00000
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