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Na(Sr3Mg)2

Alexandria ALEX

Alex-ID: agm005806589 · Space group: Immm (#71)

Basic Information

Formula
Na(Sr3Mg)2
Alex-ID
agm005806589
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
834.66
ų
Cell a
10.2953
Å
Cell b
10.2953
Å
Cell c
10.2953
Å
α angle
104.51
°
β angle
113.61
°
γ angle
110.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Sr3Mg)2
Na
2.00 · 11.1%
Sr
12.00 · 66.7%
Mg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
0.0003
eV/atom
Corrected total energy
-29.2850
eV
Raw total energy
-29.2850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
17.7228
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Na SrMg2 Sr

Computed at

2023-07-08 20:03:42.456602

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: agm005806589).

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 agm005806589
data_agm005806589
_cell_length_a     10.29533
_cell_length_b     10.29533
_cell_length_c     10.29533
_cell_angle_alpha  104.50848
_cell_angle_beta   113.60877
_cell_angle_gamma  110.42539
_cell_volume       834.65607
_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
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.53445 0.72311 0.81134 1.00000
  Sr2 Sr 0.46555 0.27689 0.18866 1.00000
  Sr3 Sr 0.08823 0.27689 0.81134 1.00000
  Sr4 Sr 0.91177 0.72311 0.18866 1.00000
  Sr5 Sr 0.79364 0.75462 0.54826 1.00000
  Sr6 Sr 0.20636 0.24538 0.45174 1.00000
  Sr7 Sr 0.20636 0.75462 0.96099 1.00000
  Sr8 Sr 0.79364 0.24538 0.03901 1.00000
  Sr9 Sr 0.70795 0.38902 0.68107 1.00000
  Sr10 Sr 0.29205 0.61098 0.31893 1.00000
  Sr11 Sr 0.29205 0.97312 0.68107 1.00000
  Sr12 Sr 0.70795 0.02688 0.31893 1.00000
  Mg1 Mg 0.50000 0.38146 0.88146 1.00000
  Mg2 Mg 0.50000 0.61854 0.11854 1.00000
  Mg3 Mg 0.63911 1.00000 0.63911 1.00000
  Mg4 Mg 0.36089 0.00000 0.36089 1.00000
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