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Sr3Mg3Sn8

Alexandria ALEX

Alex-ID: agm003376144 · Space group: Immm (#71)

Basic Information

Formula
Sr3Mg3Sn8
Alex-ID
agm003376144
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
411.13
ų
Cell a
4.6647
Å
Cell b
9.8083
Å
Cell c
9.8083
Å
α angle
73.62
°
β angle
76.24
°
γ angle
76.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Mg3Sn8
Sr
3.00 · 21.4%
Mg
3.00 · 21.4%
Sn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-0.3256
eV/atom
Corrected total energy
-46.4333
eV
Raw total energy
-46.4333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
5.7601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

Sr(MgSn)2 SrSn3 Mg2Sn

Computed at

2022-02-09 00:18:52.763925

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: agm003376144).

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 agm003376144
data_agm003376144
_cell_length_a     4.66474
_cell_length_b     9.80831
_cell_length_c     9.80831
_cell_angle_alpha  73.62456
_cell_angle_beta   76.24353
_cell_angle_gamma  76.24353
_cell_volume       411.12724
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.79358 0.20642 0.20642 1.00000
  Sr3 Sr 0.20642 0.79358 0.79358 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.81359 0.18641 1.00000
  Mg3 Mg 0.00000 0.18641 0.81359 1.00000
  Sn1 Sn 0.63771 0.05830 0.66627 1.00000
  Sn2 Sn 0.36229 0.94170 0.33373 1.00000
  Sn3 Sn 0.63771 0.66627 0.05830 1.00000
  Sn4 Sn 0.36229 0.33373 0.94170 1.00000
  Sn5 Sn 0.85102 0.78684 0.51112 1.00000
  Sn6 Sn 0.14898 0.21316 0.48888 1.00000
  Sn7 Sn 0.85102 0.51112 0.78684 1.00000
  Sn8 Sn 0.14898 0.48888 0.21316 1.00000
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