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Sr2Sn2Ru2N

Alexandria ALEX

Alex-ID: agm011666643 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Sn2Ru2N
Alex-ID
agm011666643
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.89
ų
Cell a
6.5719
Å
Cell b
6.5719
Å
Cell c
7.7469
Å
α angle
52.22
°
β angle
52.22
°
γ angle
39.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sn2Ru2N
Sr
2.00 · 28.6%
Sn
2.00 · 28.6%
Ru
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5087
eV/atom
Corrected total energy
-41.4497
eV
Raw total energy
-41.4497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_474_spg5

Decomposition

Sr2Sn2Ru2N

Computed at

2024-05-04 15:13:09.699764

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: agm011666643).

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 agm011666643
data_agm011666643
_cell_length_a     6.57186
_cell_length_b     6.57186
_cell_length_c     7.74691
_cell_angle_alpha  52.22288
_cell_angle_beta   52.22288
_cell_angle_gamma  39.27890
_cell_volume       160.89415
_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 0.44507 0.44507 0.32813 1.00000
  Sr2 Sr 0.55493 0.55493 0.67187 1.00000
  Sn1 Sn 0.83284 0.83284 0.11637 1.00000
  Sn2 Sn 0.16716 0.16716 0.88363 1.00000
  Ru1 Ru 0.81946 0.81946 0.78423 1.00000
  Ru2 Ru 0.18054 0.18054 0.21577 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
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