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Na4Sr8Al

Alexandria ALEX

Alex-ID: agm097438862 · Space group: Pm (#6)

Basic Information

Formula
Na4Sr8Al
Alex-ID
agm097438862
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
614.80
ų
Cell a
4.3997
Å
Cell b
12.0784
Å
Cell c
12.6324
Å
α angle
66.33
°
β angle
90.01
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Sr8Al
Na
4.00 · 30.8%
Sr
8.00 · 61.5%
Al
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
0.0635
eV/atom
Corrected total energy
-21.7124
eV
Raw total energy
-21.7124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1676_spg1

Decomposition

Sr7Al10 Na Sr

Computed at

2025-06-16 20:15:58

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: agm097438862).

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 agm097438862
data_agm097438862
_cell_length_a     4.39967
_cell_length_b     12.07840
_cell_length_c     12.63236
_cell_angle_alpha  66.32528
_cell_angle_beta   90.00856
_cell_angle_gamma  90.03312
_cell_volume       614.80017
_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 0.80711 0.96460 0.10618 1.00000
  Na2 Na 0.80691 0.50991 0.98933 1.00000
  Na3 Na 0.30879 0.46497 0.54087 1.00000
  Na4 Na 0.80624 0.00506 0.45282 1.00000
  Sr1 Sr 0.30725 0.19778 0.14056 1.00000
  Sr2 Sr 0.30782 0.68577 0.13159 1.00000
  Sr3 Sr 0.30805 0.68436 0.70087 1.00000
  Sr4 Sr 0.30760 0.13904 0.62363 1.00000
  Sr5 Sr 0.80918 0.72496 0.39794 1.00000
  Sr6 Sr 0.80793 0.37485 0.33271 1.00000
  Sr7 Sr 0.80794 0.29979 0.81806 1.00000
  Sr8 Sr 0.80767 0.88365 0.85087 1.00000
  Al1 Al 0.30751 0.06525 0.91457 1.00000
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