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Sm3Mg2NbN6

Alexandria ALEX

Alex-ID: agm040509727 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Mg2NbN6
Alex-ID
agm040509727
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.92
ų
Cell a
5.8708
Å
Cell b
5.8708
Å
Cell c
5.7931
Å
α angle
80.32
°
β angle
80.32
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Mg2NbN6
Sm
3.00 · 25.0%
Mg
2.00 · 16.7%
Nb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
-1.2810
eV/atom
Corrected total energy
-90.5164
eV
Raw total energy
-90.5164
eV

Electronic Structure

Indirect band gap
0.2845
eV
Direct band gap
0.8082
eV
DOS at Fermi level
0.0973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Mg2NbN3 SmN

Computed at

2024-10-15 12:13:59.347708

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: agm040509727).

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 agm040509727
data_agm040509727
_cell_length_a     5.87081
_cell_length_b     5.87081
_cell_length_c     5.79306
_cell_angle_alpha  80.32453
_cell_angle_beta   80.32453
_cell_angle_gamma  119.96565
_cell_volume       162.92191
_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 0.83108 0.16892 0.50000 1.00000
  Sm2 Sm 0.16892 0.83108 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.66565 0.33435 0.00000 1.00000
  Mg2 Mg 0.33435 0.66565 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.61321 0.92400 0.22678 1.00000
  N2 N 0.76591 0.76591 0.77079 1.00000
  N3 N 0.38679 0.07600 0.77322 1.00000
  N4 N 0.92400 0.61321 0.22678 1.00000
  N5 N 0.23409 0.23409 0.22921 1.00000
  N6 N 0.07600 0.38679 0.77322 1.00000
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