Navigation

HEAS Data Platform · Materials Science Database

SrMg5Sn2

Alexandria ALEX

Alex-ID: agm003475656 · Space group: Immm (#71)

Basic Information

Formula
SrMg5Sn2
Alex-ID
agm003475656
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
215.14
ų
Cell a
4.5482
Å
Cell b
7.3551
Å
Cell c
7.3551
Å
α angle
70.94
°
β angle
71.99
°
γ angle
71.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg5Sn2
Sr
1.00 · 12.5%
Mg
5.00 · 62.5%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.2560
eV/atom
Corrected total energy
-19.7159
eV
Raw total energy
-19.7159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0633
eV
DOS at Fermi level
2.6310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Sr2Mg12Sn7 SrMgSn Mg

Computed at

2022-02-21 03:24:02.215640

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: agm003475656).

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 agm003475656
data_agm003475656
_cell_length_a     4.54816
_cell_length_b     7.35509
_cell_length_c     7.35509
_cell_angle_alpha  70.93851
_cell_angle_beta   71.98989
_cell_angle_gamma  71.98989
_cell_volume       215.14275
_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 0.50000 0.50000 1.00000
  Mg2 Mg 0.64298 0.53859 0.17546 1.00000
  Mg3 Mg 0.35702 0.46141 0.82454 1.00000
  Mg4 Mg 0.35702 0.82454 0.46141 1.00000
  Mg5 Mg 0.64298 0.17546 0.53859 1.00000
  Sn1 Sn 0.73815 0.76185 0.76185 1.00000
  Sn2 Sn 0.26185 0.23815 0.23815 1.00000
Get direct link