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Na2Sr3Al7

Alexandria ALEX

Alex-ID: agm024648049 · Space group: R-3m (#166)

Basic Information

Formula
Na2Sr3Al7
Alex-ID
agm024648049
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
295.68
ų
Cell a
10.1175
Å
Cell b
10.1175
Å
Cell c
10.1175
Å
α angle
34.45
°
β angle
34.45
°
γ angle
34.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr3Al7
Na
2.00 · 16.7%
Sr
3.00 · 25.0%
Al
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
-0.0907
eV/atom
Corrected total energy
-35.0134
eV
Raw total energy
-35.0134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

Sr5Al9 Na SrAl4

Computed at

2025-05-17 02:32:13

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: agm024648049).

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 agm024648049
data_agm024648049
_cell_length_a     10.11752
_cell_length_b     10.11752
_cell_length_c     10.11752
_cell_angle_alpha  34.45272
_cell_angle_beta   34.45272
_cell_angle_gamma  34.45272
_cell_volume       295.68203
_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 0.33444 0.33444 0.33444 1.00000
  Na2 Na 0.66556 0.66556 0.66556 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.13874 0.13874 0.13874 1.00000
  Sr3 Sr 0.86126 0.86126 0.86126 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.08131 0.59271 0.59271 1.00000
  Al3 Al 0.59271 0.59271 0.08131 1.00000
  Al4 Al 0.59271 0.08131 0.59271 1.00000
  Al5 Al 0.91869 0.40729 0.40729 1.00000
  Al6 Al 0.40729 0.91869 0.40729 1.00000
  Al7 Al 0.40729 0.40729 0.91869 1.00000
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