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SmSeN

Alexandria ALEX

Alex-ID: agm005693894 · Space group: P2_1/c (#14)

Basic Information

Formula
SmSeN
Alex-ID
agm005693894
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
293.13
ų
Cell a
4.1118
Å
Cell b
8.3510
Å
Cell c
8.7815
Å
α angle
76.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSeN
Sm
4.00 · 33.3%
Se
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1427
eV/atom
Formation energy
-1.3158
eV/atom
Corrected total energy
-80.4560
eV
Raw total energy
-80.4560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0570
eV
DOS at Fermi level
4.3987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8936_spg14

Decomposition

Sm3Se3N SmN6 Sm2Se3

Computed at

2023-06-18 03:13:25.344214

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: agm005693894).

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 agm005693894
data_agm005693894
_cell_length_a     4.11183
_cell_length_b     8.35099
_cell_length_c     8.78146
_cell_angle_alpha  76.44287
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       293.13405
_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
  Sm1 Sm 0.75566 0.41603 0.33630 1.00000
  Sm2 Sm 0.25566 0.08397 0.66370 1.00000
  Sm3 Sm 0.24434 0.58397 0.66370 1.00000
  Sm4 Sm 0.74434 0.91603 0.33630 1.00000
  Se1 Se 0.74943 0.32911 0.68330 1.00000
  Se2 Se 0.24943 0.17089 0.31670 1.00000
  Se3 Se 0.25057 0.67089 0.31670 1.00000
  Se4 Se 0.75057 0.82911 0.68330 1.00000
  N1 N 0.43137 0.01456 0.94143 1.00000
  N2 N 0.93137 0.48544 0.05857 1.00000
  N3 N 0.56863 0.98544 0.05857 1.00000
  N4 N 0.06863 0.51456 0.94143 1.00000
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