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Sm3Nb(InN3)2

Alexandria ALEX

Alex-ID: agm040334539 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Nb(InN3)2
Alex-ID
agm040334539
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.49
ų
Cell a
6.0449
Å
Cell b
6.0449
Å
Cell c
5.7832
Å
α angle
80.02
°
β angle
80.02
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Nb(InN3)2
Sm
3.00 · 25.0%
Nb
1.00 · 8.3%
In
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1973
eV/atom
Formation energy
-0.9086
eV/atom
Corrected total energy
-88.3978
eV
Raw total energy
-88.3978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0676
eV
DOS at Fermi level
5.0213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Sm(NbN2)2 SmN In InN

Computed at

2024-10-15 12:39:58.823029

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: agm040334539).

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 agm040334539
data_agm040334539
_cell_length_a     6.04494
_cell_length_b     6.04494
_cell_length_c     5.78320
_cell_angle_alpha  80.02255
_cell_angle_beta   80.02255
_cell_angle_gamma  120.08877
_cell_volume       171.48875
_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 0.83178 0.16822 0.50000 1.00000
  Sm2 Sm 0.16822 0.83178 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66616 0.33384 0.00000 1.00000
  In2 In 0.33384 0.66616 0.00000 1.00000
  N1 N 0.61387 0.92382 0.22886 1.00000
  N2 N 0.76810 0.76810 0.76911 1.00000
  N3 N 0.38613 0.07618 0.77114 1.00000
  N4 N 0.92382 0.61387 0.22886 1.00000
  N5 N 0.23190 0.23190 0.23089 1.00000
  N6 N 0.07618 0.38613 0.77114 1.00000
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