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Na5Sr2Li5

Alexandria ALEX

Alex-ID: agm005659067 · Space group: Pmmm (#47)

Basic Information

Formula
Na5Sr2Li5
Alex-ID
agm005659067
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
398.68
ų
Cell a
5.1211
Å
Cell b
6.8004
Å
Cell c
11.4479
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Sr2Li5
Na
5.00 · 41.7%
Sr
2.00 · 16.7%
Li
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
0.0603
eV/atom
Corrected total energy
-18.8201
eV
Raw total energy
-18.8201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
7.6486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_54_spg47

Decomposition

Na Sr Li

Computed at

2023-06-19 02:34:53.031697

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: agm005659067).

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 agm005659067
data_agm005659067
_cell_length_a     5.12108
_cell_length_b     6.80044
_cell_length_c     11.44791
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.68051
_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 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.75180 0.24091 1.00000
  Na3 Na 0.50000 0.24820 0.75909 1.00000
  Na4 Na 0.50000 0.24820 0.24091 1.00000
  Na5 Na 0.50000 0.75180 0.75909 1.00000
  Sr1 Sr 0.00000 0.50000 0.00000 1.00000
  Sr2 Sr 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.00000 0.50000 0.33675 1.00000
  Li2 Li 0.00000 0.00000 0.85337 1.00000
  Li3 Li 0.00000 0.00000 0.14663 1.00000
  Li4 Li 0.00000 0.50000 0.66325 1.00000
  Li5 Li 0.50000 0.00000 0.00000 1.00000
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