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SmNbSN2

Alexandria ALEX

Alex-ID: agm052000656 · Space group: P2_1/m (#11)

Basic Information

Formula
SmNbSN2
Alex-ID
agm052000656
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
194.79
ų
Cell a
6.3298
Å
Cell b
4.0807
Å
Cell c
7.5669
Å
α angle
90.00
°
β angle
85.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmNbSN2
Sm
2.00 · 20.0%
Nb
2.00 · 20.0%
S
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-1.5986
eV/atom
Corrected total energy
-85.6376
eV
Raw total energy
-84.3107
eV

Electronic Structure

Indirect band gap
1.7518
eV
Direct band gap
1.9471
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_29_spg11

Decomposition

Sm2S3 Sm(NbN2)2 Nb5N6 N2

Computed at

2025-02-02 11:56:08

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: agm052000656).

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 agm052000656
data_agm052000656
_cell_length_a     6.32978
_cell_length_b     4.08075
_cell_length_c     7.56693
_cell_angle_alpha  90.00000
_cell_angle_beta   85.27267
_cell_angle_gamma  90.00000
_cell_volume       194.79070
_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 0.78164 0.25000 0.61542 1.00000
  Sm2 Sm 0.21836 0.75000 0.38458 1.00000
  Nb1 Nb 0.91036 0.25000 0.15340 1.00000
  Nb2 Nb 0.08964 0.75000 0.84660 1.00000
  S1 S 0.55346 0.25000 0.27870 1.00000
  S2 S 0.44654 0.75000 0.72130 1.00000
  N1 N 0.95268 0.75000 0.63204 1.00000
  N2 N 0.04732 0.25000 0.36796 1.00000
  N3 N 0.98792 0.75000 0.12055 1.00000
  N4 N 0.01208 0.25000 0.87945 1.00000
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