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SmSiN2

Alexandria ALEX

Alex-ID: agm002292425 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
SmSiN2
Alex-ID
agm002292425
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
100.19
ų
Cell a
5.1027
Å
Cell b
5.1029
Å
Cell c
5.1029
Å
α angle
99.89
°
β angle
114.46
°
γ angle
114.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSiN2
Si
2.00 · 25.0%
Sm
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3236
eV/atom
Formation energy
-1.1732
eV/atom
Corrected total energy
-61.4885
eV
Raw total energy
-61.4885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3322
eV
DOS at Fermi level
2.1830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

Sm5Si6 Sm3Si6N11 SmN

Computed at

2019-01-01 02:37:45

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: agm002292425).

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 agm002292425
data_agm002292425
_cell_length_a     5.10275
_cell_length_b     5.10290
_cell_length_c     5.10291
_cell_angle_alpha  99.89031
_cell_angle_beta   114.46428
_cell_angle_gamma  114.46464
_cell_volume       100.19216
_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
  Si1 Si 0.00000 0.00001 0.00000 1.00000
  Si2 Si 0.50000 0.75002 0.25000 1.00000
  Sm1 Sm 0.49999 0.24998 0.74997 1.00000
  Sm2 Sm 0.99999 0.49999 0.49998 1.00000
  N1 N 0.38604 0.37502 0.26102 1.00000
  N2 N 0.11398 0.73900 0.12503 1.00000
  N3 N 0.61398 0.87504 0.98899 1.00000
  N4 N 0.88604 0.01104 0.62501 1.00000
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