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SmSnN2

Alexandria ALEX

Alex-ID: agm002292452 · Space group: Fdd2 (#43)

Basic Information

Formula
SmSnN2
Alex-ID
agm002292452
Elements
3
Sites
8
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
126.31
ų
Cell a
5.0339
Å
Cell b
6.0977
Å
Cell c
6.0977
Å
α angle
109.73
°
β angle
113.65
°
γ angle
113.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSnN2
Sn
2.00 · 25.0%
Sm
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2475
eV/atom
Formation energy
-0.6211
eV/atom
Corrected total energy
-54.2312
eV
Raw total energy
-54.2312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

SnN SmN

Computed at

2019-01-01 03:29:59

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: agm002292452).

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 agm002292452
data_agm002292452
_cell_length_a     5.03393
_cell_length_b     6.09773
_cell_length_c     6.09773
_cell_angle_alpha  109.72773
_cell_angle_beta   113.65454
_cell_angle_gamma  113.65454
_cell_volume       126.31401
_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
  Sn1 Sn 0.00000 0.95874 0.95874 1.00000
  Sn2 Sn 0.50000 0.70874 0.20874 1.00000
  Sm1 Sm 0.50000 0.20057 0.70057 1.00000
  Sm2 Sm 0.00000 0.45057 0.45057 1.00000
  N1 N 0.46037 0.39630 0.40477 1.00000
  N2 N 0.03963 0.68593 0.19440 1.00000
  N3 N 0.53963 0.94440 0.93593 1.00000
  N4 N 0.96037 0.15477 0.64630 1.00000
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