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Na6Sr8In

Alexandria ALEX

Alex-ID: agm072168462 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Na6Sr8In
Alex-ID
agm072168462
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
733.38
ų
Cell a
9.3787
Å
Cell b
9.3787
Å
Cell c
9.3787
Å
α angle
72.84
°
β angle
72.84
°
γ angle
72.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6Sr8In
Na
6.00 · 40.0%
Sr
8.00 · 53.3%
In
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
0.0365
eV/atom
Corrected total energy
-23.6524
eV
Raw total energy
-23.6524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Sr28In11 Na Sr

Computed at

2024-10-06 20:11:14.058581

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: agm072168462).

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 agm072168462
data_agm072168462
_cell_length_a     9.37873
_cell_length_b     9.37873
_cell_length_c     9.37873
_cell_angle_alpha  72.84436
_cell_angle_beta   72.84436
_cell_angle_gamma  72.84436
_cell_volume       733.38361
_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 0.82562 0.53715 0.39247 1.00000
  Na2 Na 0.53715 0.39247 0.82562 1.00000
  Na3 Na 0.39247 0.82562 0.53715 1.00000
  Na4 Na 0.17438 0.46285 0.60753 1.00000
  Na5 Na 0.46285 0.60753 0.17438 1.00000
  Na6 Na 0.60753 0.17438 0.46285 1.00000
  Sr1 Sr 0.74017 0.74017 0.74017 1.00000
  Sr2 Sr 0.25983 0.25983 0.25983 1.00000
  Sr3 Sr 0.13662 0.66268 0.93115 1.00000
  Sr4 Sr 0.66268 0.93115 0.13662 1.00000
  Sr5 Sr 0.93115 0.13662 0.66268 1.00000
  Sr6 Sr 0.86338 0.33732 0.06885 1.00000
  Sr7 Sr 0.33732 0.06885 0.86338 1.00000
  Sr8 Sr 0.06885 0.86338 0.33732 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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