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Sr5Mg

Alexandria ALEX

Alex-ID: agm003299249 · Space group: I4/mcm (#140)

Basic Information

Formula
Sr5Mg
Alex-ID
agm003299249
Elements
2
Sites
12
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
609.09
ų
Cell a
8.7698
Å
Cell b
8.7698
Å
Cell c
10.0586
Å
α angle
115.84
°
β angle
115.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Mg
Sr
10.00 · 83.3%
Mg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
0.0819
eV/atom
Corrected total energy
-19.1017
eV
Raw total energy
-19.1017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
14.6846
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5_351_spg140

Decomposition

SrMg2 Sr

Computed at

2022-01-17 14:03:24.243349

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: agm003299249).

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 agm003299249
data_agm003299249
_cell_length_a     8.76976
_cell_length_b     8.76976
_cell_length_c     10.05856
_cell_angle_alpha  115.84482
_cell_angle_beta   115.84482
_cell_angle_gamma  90.00000
_cell_volume       609.08753
_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
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Sr3 Sr 0.30533 0.80533 0.28466 1.00000
  Sr4 Sr 0.47932 0.30533 0.28466 1.00000
  Sr5 Sr 0.80533 0.97932 0.28466 1.00000
  Sr6 Sr 0.52068 0.69467 0.71534 1.00000
  Sr7 Sr 0.19467 0.02068 0.71534 1.00000
  Sr8 Sr 0.02068 0.52068 0.71534 1.00000
  Sr9 Sr 0.69467 0.19467 0.71534 1.00000
  Sr10 Sr 0.97932 0.47932 0.28466 1.00000
  Mg1 Mg 0.25000 0.25000 0.50000 1.00000
  Mg2 Mg 0.75000 0.75000 0.50000 1.00000
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