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Na(Sr3Al)2

Alexandria ALEX

Alex-ID: agm005704035 · Space group: Immm (#71)

Basic Information

Formula
Na(Sr3Al)2
Alex-ID
agm005704035
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
768.77
ų
Cell a
10.0180
Å
Cell b
10.0180
Å
Cell c
10.0180
Å
α angle
104.02
°
β angle
112.53
°
γ angle
111.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Sr3Al)2
Na
2.00 · 11.1%
Sr
12.00 · 66.7%
Al
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-0.0584
eV/atom
Corrected total energy
-38.9458
eV
Raw total energy
-38.9458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
18.1420
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Sr7Al10 Na Sr

Computed at

2023-07-08 19:41:19.529694

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: agm005704035).

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 agm005704035
data_agm005704035
_cell_length_a     10.01805
_cell_length_b     10.01805
_cell_length_c     10.01805
_cell_angle_alpha  104.02111
_cell_angle_beta   112.53369
_cell_angle_gamma  111.99304
_cell_volume       768.77137
_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 0.53173 0.72052 0.81121 1.00000
  Sr2 Sr 0.46827 0.27948 0.18879 1.00000
  Sr3 Sr 0.09069 0.27948 0.81121 1.00000
  Sr4 Sr 0.90931 0.72052 0.18879 1.00000
  Sr5 Sr 0.78173 0.76285 0.54458 1.00000
  Sr6 Sr 0.21827 0.23715 0.45542 1.00000
  Sr7 Sr 0.21827 0.76285 0.98112 1.00000
  Sr8 Sr 0.78173 0.23715 0.01888 1.00000
  Sr9 Sr 0.69791 0.38087 0.68296 1.00000
  Sr10 Sr 0.30209 0.61913 0.31704 1.00000
  Sr11 Sr 0.30209 0.98505 0.68296 1.00000
  Sr12 Sr 0.69791 0.01495 0.31704 1.00000
  Al1 Al 0.50000 0.39321 0.89321 1.00000
  Al2 Al 0.50000 0.60679 0.10679 1.00000
  Al3 Al 0.62405 1.00000 0.62405 1.00000
  Al4 Al 0.37595 0.00000 0.37595 1.00000
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