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Na4Sr5Li2

Alexandria ALEX

Alex-ID: agm005672983 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Na4Sr5Li2
Alex-ID
agm005672983
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
937.02
ų
Cell a
4.4468
Å
Cell b
9.8629
Å
Cell c
21.3646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Sr5Li2
Na
8.00 · 36.4%
Sr
10.00 · 45.5%
Li
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
0.0436
eV/atom
Corrected total energy
-34.1432
eV
Raw total energy
-34.1432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0372
eV
DOS at Fermi level
15.8095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_653_spg55

Decomposition

Na Sr Li

Computed at

2023-06-22 01:43:34.775227

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: agm005672983).

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 agm005672983
data_agm005672983
_cell_length_a     4.44684
_cell_length_b     9.86287
_cell_length_c     21.36460
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       937.02083
_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 0.29535 0.56247 1.00000
  Na2 Na 0.50000 0.70465 0.43753 1.00000
  Na3 Na 0.50000 0.79535 0.93753 1.00000
  Na4 Na 0.50000 0.20465 0.06247 1.00000
  Na5 Na 0.50000 0.40602 0.84867 1.00000
  Na6 Na 0.50000 0.59398 0.15133 1.00000
  Na7 Na 0.50000 0.90602 0.65133 1.00000
  Na8 Na 0.50000 0.09398 0.34867 1.00000
  Sr1 Sr 0.00000 0.50000 0.00000 1.00000
  Sr2 Sr 0.00000 0.00000 0.50000 1.00000
  Sr3 Sr 0.00000 0.27267 0.21072 1.00000
  Sr4 Sr 0.00000 0.72733 0.78928 1.00000
  Sr5 Sr 0.00000 0.77267 0.28928 1.00000
  Sr6 Sr 0.00000 0.22733 0.71072 1.00000
  Sr7 Sr 0.00000 0.38803 0.41375 1.00000
  Sr8 Sr 0.00000 0.61197 0.58625 1.00000
  Sr9 Sr 0.00000 0.88803 0.08625 1.00000
  Sr10 Sr 0.00000 0.11197 0.91375 1.00000
  Li1 Li 0.50000 0.48811 0.29680 1.00000
  Li2 Li 0.50000 0.51189 0.70320 1.00000
  Li3 Li 0.50000 0.98811 0.20320 1.00000
  Li4 Li 0.50000 0.01189 0.79680 1.00000
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