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Sr4Mg5

Alexandria ALEX

Alex-ID: agm005502897 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr4Mg5
Alex-ID
agm005502897
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
327.40
ų
Cell a
8.1955
Å
Cell b
8.1955
Å
Cell c
8.1955
Å
α angle
96.44
°
β angle
96.44
°
γ angle
140.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Mg5
Sr
4.00 · 44.4%
Mg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
0.0298
eV/atom
Corrected total energy
-14.4629
eV
Raw total energy
-14.4629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7489
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

SrMg2 Sr

Computed at

2023-03-19 13:39:08.458763

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: agm005502897).

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 agm005502897
data_agm005502897
_cell_length_a     8.19554
_cell_length_b     8.19554
_cell_length_c     8.19554
_cell_angle_alpha  96.44256
_cell_angle_beta   96.44256
_cell_angle_gamma  140.85817
_cell_volume       327.40442
_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 0.30716 0.30716 1.00000
  Sr2 Sr 0.00000 0.69284 0.69284 1.00000
  Sr3 Sr 0.30716 0.00000 0.30716 1.00000
  Sr4 Sr 0.69284 0.00000 0.69284 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.35357 0.35357 0.70714 1.00000
  Mg3 Mg 0.35357 0.64643 0.00000 1.00000
  Mg4 Mg 0.64643 0.35357 0.00000 1.00000
  Mg5 Mg 0.64643 0.64643 0.29286 1.00000
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