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SmMn3(NbN3)2

Alexandria ALEX

Alex-ID: agm047700960 · Space group: C2/m (#12)

Basic Information

Formula
SmMn3(NbN3)2
Alex-ID
agm047700960
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.68
ų
Cell a
5.4984
Å
Cell b
5.4984
Å
Cell c
5.6435
Å
α angle
75.48
°
β angle
75.48
°
γ angle
115.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMn3(NbN3)2
Sm
1.00 · 8.3%
Mn
3.00 · 25.0%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
-0.7289
eV/atom
Corrected total energy
-108.8332
eV
Raw total energy
-108.8332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
4.5132
Total magnetisation
9.8531
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Mn2N Sm(NbN2)2 MnN

Computed at

2024-08-14 20:05:32.621656

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: agm047700960).

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 agm047700960
data_agm047700960
_cell_length_a     5.49840
_cell_length_b     5.49840
_cell_length_c     5.64354
_cell_angle_alpha  75.48331
_cell_angle_beta   75.48331
_cell_angle_gamma  115.05778
_cell_volume       136.67919
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.83818 0.16182 0.50000 1.00000
  Mn2 Mn 0.16182 0.83818 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.66269 0.33731 0.00000 1.00000
  Nb2 Nb 0.33731 0.66269 0.00000 1.00000
  N1 N 0.51780 0.88209 0.24825 1.00000
  N2 N 0.75984 0.75984 0.73763 1.00000
  N3 N 0.48220 0.11791 0.75175 1.00000
  N4 N 0.88209 0.51780 0.24825 1.00000
  N5 N 0.24016 0.24016 0.26237 1.00000
  N6 N 0.11791 0.48220 0.75175 1.00000
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