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NaSr4Mg

Alexandria ALEX

Alex-ID: agm003746066 · Space group: R-3m (#166)

Basic Information

Formula
NaSr4Mg
Alex-ID
agm003746066
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
313.24
ų
Cell a
6.1086
Å
Cell b
6.1002
Å
Cell c
10.3284
Å
α angle
72.89
°
β angle
72.80
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr4Mg
Na
1.00 · 16.7%
Sr
4.00 · 66.7%
Mg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2073
eV/atom
Formation energy
0.1829
eV/atom
Corrected total energy
-8.5744
eV
Raw total energy
-8.5744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_26_spg166

Decomposition

Na SrMg2 Sr

Computed at

2022-04-18 17:24:24.093325

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: agm003746066).

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 agm003746066
data_agm003746066
_cell_length_a     6.10864
_cell_length_b     6.10018
_cell_length_c     10.32836
_cell_angle_alpha  72.88610
_cell_angle_beta   72.79919
_cell_angle_gamma  59.95413
_cell_volume       313.24178
_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 0.50000 0.50000 0.50000 1.00000
  Sr1 Sr 0.63232 0.63254 0.10281 1.00000
  Sr2 Sr 0.36768 0.36746 0.89719 1.00000
  Sr3 Sr 0.11949 0.12019 0.64082 1.00000
  Sr4 Sr 0.88051 0.87981 0.35918 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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