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Sr6Ag16N

Alexandria ALEX

Alex-ID: agm008291458 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Sr6Ag16N
Alex-ID
agm008291458
Elements
3
Sites
23
Space group
Im-3m (#229)
Crystal system
cubic
Volume
525.80
ų
Cell a
8.8067
Å
Cell b
8.8067
Å
Cell c
8.8067
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Ag16N
Sr
6.00 · 26.1%
Ag
16.00 · 69.6%
N
1.00 · 4.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2868
eV/atom
Corrected total energy
-70.3055
eV
Raw total energy
-70.3055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C16_1_spg229

Decomposition

Sr6Ag16N

Computed at

2024-09-30 16:53:34.975840

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: agm008291458).

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 agm008291458
data_agm008291458
_cell_length_a     8.80672
_cell_length_b     8.80672
_cell_length_c     8.80672
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       525.79980
_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
  Sr1 Sr 0.26259 0.00000 0.26259 1.00000
  Sr2 Sr 0.26259 0.26259 0.00000 1.00000
  Sr3 Sr 0.73741 0.73741 0.00000 1.00000
  Sr4 Sr 0.00000 0.73741 0.73741 1.00000
  Sr5 Sr 0.00000 0.26259 0.26259 1.00000
  Sr6 Sr 0.73741 0.00000 0.73741 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.50000 0.00000 0.00000 1.00000
  Ag5 Ag 0.33987 0.67973 0.33987 1.00000
  Ag6 Ag 0.66013 0.33987 0.00000 1.00000
  Ag7 Ag 0.33987 0.33987 0.67973 1.00000
  Ag8 Ag 0.67973 0.33987 0.33987 1.00000
  Ag9 Ag 0.00000 0.33987 0.66013 1.00000
  Ag10 Ag 0.66013 0.00000 0.33987 1.00000
  Ag11 Ag 0.33987 0.00000 0.66013 1.00000
  Ag12 Ag 0.32027 0.66013 0.66013 1.00000
  Ag13 Ag 0.33987 0.66013 0.00000 1.00000
  Ag14 Ag 0.00000 0.66013 0.33987 1.00000
  Ag15 Ag 0.66013 0.66013 0.32027 1.00000
  Ag16 Ag 0.66013 0.32027 0.66013 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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