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Ba2Sn2Ru2N

Alexandria ALEX

Alex-ID: agm017197653 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Sn2Ru2N
Alex-ID
agm017197653
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.58
ų
Cell a
6.9426
Å
Cell b
6.9426
Å
Cell c
8.0890
Å
α angle
51.51
°
β angle
51.51
°
γ angle
37.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sn2Ru2N
Ba
2.00 · 28.6%
Sn
2.00 · 28.6%
Ru
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.4773
eV/atom
Corrected total energy
-41.6964
eV
Raw total energy
-41.6964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

Ba3Sn5 BaSn BaN2 Ru

Computed at

2024-10-15 15:49:13.245292

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: agm017197653).

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 agm017197653
data_agm017197653
_cell_length_a     6.94264
_cell_length_b     6.94264
_cell_length_c     8.08899
_cell_angle_alpha  51.50554
_cell_angle_beta   51.50554
_cell_angle_gamma  37.97020
_cell_volume       180.58361
_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
  Ba1 Ba 0.55533 0.55533 0.18418 1.00000
  Ba2 Ba 0.44467 0.44467 0.81582 1.00000
  Sn1 Sn 0.18589 0.18589 0.37889 1.00000
  Sn2 Sn 0.81411 0.81411 0.62111 1.00000
  Ru1 Ru 0.17231 0.17231 0.72482 1.00000
  Ru2 Ru 0.82769 0.82769 0.27518 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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