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Na3Sr3Li8

Alexandria ALEX

Alex-ID: agm005696154 · Space group: Immm (#71)

Basic Information

Formula
Na3Sr3Li8
Alex-ID
agm005696154
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
443.40
ų
Cell a
5.2399
Å
Cell b
9.8652
Å
Cell c
9.8652
Å
α angle
66.48
°
β angle
74.60
°
γ angle
74.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Sr3Li8
Na
3.00 · 21.4%
Sr
3.00 · 21.4%
Li
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
0.0466
eV/atom
Corrected total energy
-23.6841
eV
Raw total energy
-23.6841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Na Sr Li

Computed at

2023-06-29 10:13:55.507729

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: agm005696154).

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 agm005696154
data_agm005696154
_cell_length_a     5.23991
_cell_length_b     9.86518
_cell_length_c     9.86518
_cell_angle_alpha  66.48108
_cell_angle_beta   74.59882
_cell_angle_gamma  74.59883
_cell_volume       443.39561
_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 0.00000 0.00000 1.00000
  Na2 Na 1.00000 0.78783 0.21217 1.00000
  Na3 Na 0.00000 0.21217 0.78783 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.79309 0.20691 0.20691 1.00000
  Sr3 Sr 0.20691 0.79309 0.79309 1.00000
  Li1 Li 0.64880 0.07705 0.62535 1.00000
  Li2 Li 0.35120 0.92295 0.37465 1.00000
  Li3 Li 0.64880 0.62535 0.07705 1.00000
  Li4 Li 0.35120 0.37465 0.92295 1.00000
  Li5 Li 0.82879 0.81131 0.53111 1.00000
  Li6 Li 0.17121 0.18869 0.46889 1.00000
  Li7 Li 0.82879 0.53111 0.81131 1.00000
  Li8 Li 0.17121 0.46889 0.18869 1.00000
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