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SmNb4Fe3N8

Alexandria ALEX

Alex-ID: agm045480096 · Space group: R-3m (#166)

Basic Information

Formula
SmNb4Fe3N8
Alex-ID
agm045480096
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
180.61
ų
Cell a
6.4418
Å
Cell b
6.4418
Å
Cell c
6.4418
Å
α angle
58.06
°
β angle
58.06
°
γ angle
58.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmNb4Fe3N8
Sm
1.00 · 6.3%
Nb
4.00 · 25.0%
Fe
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2906
eV/atom
Formation energy
-0.6999
eV/atom
Corrected total energy
-145.2093
eV
Raw total energy
-145.2093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4560
Total magnetisation
11.3625
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nb5N6 Sm(NbN2)2 Fe3N FeN

Computed at

2024-08-15 00:33:46.873046

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: agm045480096).

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 agm045480096
data_agm045480096
_cell_length_a     6.44182
_cell_length_b     6.44182
_cell_length_c     6.44182
_cell_angle_alpha  58.05982
_cell_angle_beta   58.05982
_cell_angle_gamma  58.05982
_cell_volume       180.61189
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  Nb4 Nb 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  N1 N 0.73806 0.73806 0.25482 1.00000
  N2 N 0.25482 0.73806 0.73806 1.00000
  N3 N 0.75319 0.75319 0.75319 1.00000
  N4 N 0.73806 0.25482 0.73806 1.00000
  N5 N 0.26194 0.74518 0.26194 1.00000
  N6 N 0.24681 0.24681 0.24681 1.00000
  N7 N 0.74518 0.26194 0.26194 1.00000
  N8 N 0.26194 0.26194 0.74518 1.00000
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