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Na6SrAg6

Alexandria ALEX

Alex-ID: agm006096901 · Space group: Immm (#71)

Basic Information

Formula
Na6SrAg6
Alex-ID
agm006096901
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
315.66
ų
Cell a
5.7350
Å
Cell b
7.9540
Å
Cell c
7.9540
Å
α angle
83.04
°
β angle
68.87
°
γ angle
68.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6SrAg6
Na
6.00 · 46.2%
Sr
1.00 · 7.7%
Ag
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.0556
eV/atom
Corrected total energy
-27.4338
eV
Raw total energy
-27.4338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
4.5404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

SrAg2 Na NaAg2

Computed at

2023-08-07 15:33:38.266272

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: agm006096901).

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 agm006096901
data_agm006096901
_cell_length_a     5.73500
_cell_length_b     7.95397
_cell_length_c     7.95397
_cell_angle_alpha  83.03709
_cell_angle_beta   68.86834
_cell_angle_gamma  68.86834
_cell_volume       315.65594
_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 0.35257 0.64743 0.64743 1.00000
  Na2 Na 0.64743 0.35257 0.35257 1.00000
  Na3 Na 0.00000 0.33720 0.66280 1.00000
  Na4 Na 1.00000 0.66280 0.33720 1.00000
  Na5 Na 0.30068 0.19932 0.19932 1.00000
  Na6 Na 0.69932 0.80068 0.80068 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.50000 0.00000 0.50000 1.00000
  Ag5 Ag 0.50000 0.78024 0.21976 1.00000
  Ag6 Ag 0.50000 0.21976 0.78024 1.00000
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