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SrMg

Alexandria ALEX

Alex-ID: agm005472121 · Space group: C2/m (#12)

Basic Information

Formula
SrMg
Alex-ID
agm005472121
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.22
ų
Cell a
6.9272
Å
Cell b
6.9272
Å
Cell c
8.7096
Å
α angle
73.17
°
β angle
73.17
°
γ angle
34.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg
Sr
3.00 · 50.0%
Mg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
0.0368
eV/atom
Corrected total energy
-9.6318
eV
Raw total energy
-9.6318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
4.6382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1536_spg8

Decomposition

SrMg2 Sr

Computed at

2023-03-21 13:17:38.594027

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: agm005472121).

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 agm005472121
data_agm005472121
_cell_length_a     6.92724
_cell_length_b     6.92724
_cell_length_c     8.70955
_cell_angle_alpha  73.17155
_cell_angle_beta   73.17155
_cell_angle_gamma  34.78802
_cell_volume       227.21502
_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 0.62002 0.62002 0.16977 1.00000
  Sr2 Sr 0.30545 0.30545 0.38862 1.00000
  Sr3 Sr 0.99077 0.99077 0.60806 1.00000
  Mg1 Mg 0.94265 0.94265 0.02634 1.00000
  Mg2 Mg 0.66898 0.66898 0.75083 1.00000
  Mg3 Mg 0.30546 0.30546 0.88971 1.00000
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