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SrMg2

Alexandria ALEX

Alex-ID: agm005470169 · Space group: Cmcm (#63)

Basic Information

Formula
SrMg2
Alex-ID
agm005470169
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
186.49
ų
Cell a
6.4654
Å
Cell b
6.4654
Å
Cell c
5.5256
Å
α angle
87.68
°
β angle
87.68
°
γ angle
53.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg2
Sr
2.00 · 33.3%
Mg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
-0.0147
eV/atom
Corrected total energy
-9.8455
eV
Raw total energy
-9.8455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0381
eV
DOS at Fermi level
3.9502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_84_spg63

Decomposition

SrMg2

Computed at

2023-03-21 11:40:27.413714

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: agm005470169).

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 agm005470169
data_agm005470169
_cell_length_a     6.46541
_cell_length_b     6.46541
_cell_length_c     5.52564
_cell_angle_alpha  87.67650
_cell_angle_beta   87.67650
_cell_angle_gamma  53.92274
_cell_volume       186.49009
_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 0.78094 0.21906 0.25000 1.00000
  Sr2 Sr 0.21906 0.78094 0.75000 1.00000
  Mg1 Mg 0.47388 0.13763 0.75284 1.00000
  Mg2 Mg 0.86237 0.52612 0.74716 1.00000
  Mg3 Mg 0.13763 0.47388 0.25284 1.00000
  Mg4 Mg 0.52612 0.86237 0.24716 1.00000
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