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Sr(MgAl)2

Alexandria ALEX

Alex-ID: agm005882879 · Space group: C2/m (#12)

Basic Information

Formula
Sr(MgAl)2
Alex-ID
agm005882879
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.70
ų
Cell a
4.3765
Å
Cell b
5.3100
Å
Cell c
6.3505
Å
α angle
104.24
°
β angle
110.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(MgAl)2
Sr
1.00 · 20.0%
Mg
2.00 · 40.0%
Al
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.1008
eV/atom
Corrected total energy
-12.8736
eV
Raw total energy
-12.8736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0647
eV
DOS at Fermi level
2.2748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_11_spg12

Decomposition

Sr2Mg17 SrMgAl3 Sr5Al9

Computed at

2023-08-03 21:30:28.881979

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: agm005882879).

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 agm005882879
data_agm005882879
_cell_length_a     4.37650
_cell_length_b     5.30997
_cell_length_c     6.35052
_cell_angle_alpha  104.24290
_cell_angle_beta   110.15600
_cell_angle_gamma  89.99999
_cell_volume       133.69925
_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 0.63903 0.56458 0.27806 1.00000
  Mg2 Mg 0.36097 0.43542 0.72194 1.00000
  Al1 Al 0.27002 0.87875 0.54004 1.00000
  Al2 Al 0.72998 0.12125 0.45996 1.00000
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