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Sm5NbN6

Alexandria ALEX

Alex-ID: agm003678043 · Space group: C2/m (#12)

Basic Information

Formula
Sm5NbN6
Alex-ID
agm003678043
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.47
ų
Cell a
6.0374
Å
Cell b
6.0586
Å
Cell c
6.0489
Å
α angle
59.95
°
β angle
80.35
°
γ angle
70.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5NbN6
Sm
5.00 · 41.7%
Nb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-1.5736
eV/atom
Corrected total energy
-100.2852
eV
Raw total energy
-100.2852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0660
eV
DOS at Fermi level
2.4242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

SmNbN2 SmN

Computed at

2022-04-10 00:19:52.886806

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: agm003678043).

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 agm003678043
data_agm003678043
_cell_length_a     6.03744
_cell_length_b     6.05856
_cell_length_c     6.04885
_cell_angle_alpha  59.94691
_cell_angle_beta   80.35280
_cell_angle_gamma  70.45026
_cell_volume       180.47047
_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 0.50000 0.16500 0.67001 1.00000
  Sm2 Sm 1.00000 0.33312 0.33377 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.00000 0.66688 0.66623 1.00000
  Sm5 Sm 0.50000 0.83500 0.32999 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.76949 0.07726 0.30549 1.00000
  N2 N 0.23051 0.61724 0.30549 1.00000
  N3 N 0.23724 0.22955 1.00000 1.00000
  N4 N 0.76276 0.77045 0.00000 1.00000
  N5 N 0.76949 0.38276 0.69451 1.00000
  N6 N 0.23051 0.92274 0.69451 1.00000
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