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SrMg3

Alexandria ALEX

Alex-ID: agm005489648 · Space group: I4/mmm (#139)

Basic Information

Formula
SrMg3
Alex-ID
agm005489648
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
240.43
ų
Cell a
10.3559
Å
Cell b
10.3559
Å
Cell c
10.3559
Å
α angle
152.24
°
β angle
152.24
°
γ angle
39.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg3
Sr
2.00 · 25.0%
Mg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
0.0273
eV/atom
Corrected total energy
-12.7285
eV
Raw total energy
-12.7285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
6.7458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Sr6Mg23 SrMg2

Computed at

2023-03-19 01:20:11.040555

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: agm005489648).

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 agm005489648
data_agm005489648
_cell_length_a     10.35589
_cell_length_b     10.35589
_cell_length_c     10.35589
_cell_angle_alpha  152.24360
_cell_angle_beta   152.24360
_cell_angle_gamma  39.65767
_cell_volume       240.43027
_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 0.37322 0.37322 0.00000 1.00000
  Sr2 Sr 0.62678 0.62678 0.00000 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.13020 0.13020 0.00000 1.00000
  Mg3 Mg 0.86980 0.86980 0.00000 1.00000
  Mg4 Mg 0.75000 0.25000 0.50000 1.00000
  Mg5 Mg 0.25000 0.75000 0.50000 1.00000
  Mg6 Mg 0.00000 0.50000 0.50000 1.00000
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