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SrMgAl

Alexandria ALEX

Alex-ID: agm002220185 · Space group: Pnma (#62)

Basic Information

Formula
SrMgAl
Alex-ID
agm002220185
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
346.41
ų
Cell a
4.9467
Å
Cell b
8.1143
Å
Cell c
8.6304
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMgAl
Sr
4.00 · 33.3%
Mg
4.00 · 33.3%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0442
eV/atom
Formation energy
-0.1393
eV/atom
Corrected total energy
-29.7901
eV
Raw total energy
-29.7901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

Sr6Mg23 Sr5Al9 SrMg2

Computed at

2018-07-19 19:26:04

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: agm002220185).

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 agm002220185
data_agm002220185
_cell_length_a     4.94666
_cell_length_b     8.11428
_cell_length_c     8.63039
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.41199
_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 0.75000 0.99486 0.19115 1.00000
  Sr2 Sr 0.25000 0.50514 0.69115 1.00000
  Sr3 Sr 0.25000 0.00514 0.80885 1.00000
  Sr4 Sr 0.75000 0.49486 0.30885 1.00000
  Mg1 Mg 0.75000 0.33784 0.92961 1.00000
  Mg2 Mg 0.25000 0.66216 0.07039 1.00000
  Mg3 Mg 0.75000 0.83784 0.57039 1.00000
  Mg4 Mg 0.25000 0.16216 0.42961 1.00000
  Al1 Al 0.25000 0.79461 0.39504 1.00000
  Al2 Al 0.25000 0.29461 0.10496 1.00000
  Al3 Al 0.75000 0.70539 0.89504 1.00000
  Al4 Al 0.75000 0.20539 0.60496 1.00000
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