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Na2Sr4Al

Alexandria ALEX

Alex-ID: agm096234101 · Space group: P2/m (#10)

Basic Information

Formula
Na2Sr4Al
Alex-ID
agm096234101
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
323.26
ų
Cell a
5.8723
Å
Cell b
5.7354
Å
Cell c
9.5995
Å
α angle
90.00
°
β angle
88.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr4Al
Na
2.00 · 28.6%
Sr
4.00 · 57.1%
Al
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2049
eV/atom
Formation energy
0.1438
eV/atom
Corrected total energy
-12.1353
eV
Raw total energy
-12.1353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

Sr7Al10 Na Sr

Computed at

2025-04-10 22:11:37

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: agm096234101).

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 agm096234101
data_agm096234101
_cell_length_a     5.87234
_cell_length_b     5.73540
_cell_length_c     9.59947
_cell_angle_alpha  90.00000
_cell_angle_beta   88.94112
_cell_angle_gamma  90.00000
_cell_volume       323.25679
_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 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Sr1 Sr 0.69754 0.50000 0.65970 1.00000
  Sr2 Sr 0.71770 0.00000 0.17160 1.00000
  Sr3 Sr 0.28230 0.00000 0.82840 1.00000
  Sr4 Sr 0.30246 0.50000 0.34030 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
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