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Sm3SeN2

Alexandria ALEX

Alex-ID: agm005803566 · Space group: Cmcm (#63)

Basic Information

Formula
Sm3SeN2
Alex-ID
agm005803566
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
250.28
ų
Cell a
3.8561
Å
Cell b
6.8231
Å
Cell c
9.9166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3SeN2
Sm
6.00 · 50.0%
Se
2.00 · 16.7%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
-1.5684
eV/atom
Corrected total energy
-85.9529
eV
Raw total energy
-85.9529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
5.2584
Total magnetisation
0.6794
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

Sm2SeN SmN

Computed at

2023-08-23 18:50:45.375446

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: agm005803566).

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 agm005803566
data_agm005803566
_cell_length_a     3.85612
_cell_length_b     6.82312
_cell_length_c     9.91656
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.41408
_cell_volume       250.27872
_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 0.61969 0.23937 0.06412 1.00000
  Sm2 Sm 0.06190 0.12379 0.75000 1.00000
  Sm3 Sm 0.61969 0.23937 0.43588 1.00000
  Sm4 Sm 0.93810 0.87621 0.25000 1.00000
  Sm5 Sm 0.38031 0.76063 0.93588 1.00000
  Sm6 Sm 0.38031 0.76063 0.56412 1.00000
  Se1 Se 0.25577 0.51153 0.25000 1.00000
  Se2 Se 0.74423 0.48847 0.75000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
  N3 N 0.53030 0.06060 0.25000 1.00000
  N4 N 0.46970 0.93940 0.75000 1.00000
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