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Na7Sr6

Alexandria ALEX

Alex-ID: agm003293447 · Space group: R-3m (#166)

Basic Information

Formula
Na7Sr6
Alex-ID
agm003293447
Elements
2
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
585.83
ų
Cell a
7.1153
Å
Cell b
7.1153
Å
Cell c
13.9787
Å
α angle
75.26
°
β angle
75.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7Sr6
Na
7.00 · 53.8%
Sr
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
0.0123
eV/atom
Corrected total energy
-19.2107
eV
Raw total energy
-19.2107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A6B7_58_spg166

Decomposition

Sr Na

Computed at

2022-01-17 06:09:57.568106

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: agm003293447).

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 agm003293447
data_agm003293447
_cell_length_a     7.11534
_cell_length_b     7.11534
_cell_length_c     13.97867
_cell_angle_alpha  75.25563
_cell_angle_beta   75.25563
_cell_angle_gamma  60.00000
_cell_volume       585.83291
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.90563 0.40974 0.77900 1.00000
  Na3 Na 0.40974 0.90563 0.77900 1.00000
  Na4 Na 0.90563 0.90563 0.77900 1.00000
  Na5 Na 0.09437 0.09437 0.22100 1.00000
  Na6 Na 0.09437 0.59026 0.22100 1.00000
  Na7 Na 0.59026 0.09437 0.22100 1.00000
  Sr1 Sr 0.83354 0.83354 0.49938 1.00000
  Sr2 Sr 0.16646 0.16646 0.50062 1.00000
  Sr3 Sr 0.65146 0.65146 0.04562 1.00000
  Sr4 Sr 0.34854 0.34854 0.95438 1.00000
  Sr5 Sr 0.54809 0.54809 0.35572 1.00000
  Sr6 Sr 0.45191 0.45191 0.64428 1.00000
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