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Sm2TiNbN5

Alexandria ALEX

Alex-ID: agm005149974 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sm2TiNbN5
Alex-ID
agm005149974
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
233.54
ų
Cell a
3.3299
Å
Cell b
6.9186
Å
Cell c
10.4441
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2TiNbN5
Sm
4.00 · 22.2%
Ti
2.00 · 11.1%
Nb
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-1.5161
eV/atom
Corrected total energy
-161.6382
eV
Raw total energy
-161.6382
eV

Electronic Structure

Indirect band gap
0.1869
eV
Direct band gap
0.4107
eV
DOS at Fermi level
0.3882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Sm(Ti2N3)2 SmN6 Sm(NbN2)2 SmN

Computed at

2023-01-16 23:46:38.199525

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: agm005149974).

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 agm005149974
data_agm005149974
_cell_length_a     3.32987
_cell_length_b     6.91863
_cell_length_c     10.44410
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.92465
_cell_volume       233.54180
_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 0.86127 0.72253 0.79009 1.00000
  Sm2 Sm 0.10552 0.21105 0.69024 1.00000
  Sm3 Sm 0.13873 0.27747 0.29009 1.00000
  Sm4 Sm 0.89448 0.78895 0.19024 1.00000
  Ti1 Ti 0.52656 0.05312 0.96294 1.00000
  Ti2 Ti 0.47344 0.94688 0.46294 1.00000
  Nb1 Nb 0.77980 0.55959 0.50816 1.00000
  Nb2 Nb 0.22020 0.44041 0.00816 1.00000
  N1 N 0.36975 0.73949 0.99828 1.00000
  N2 N 0.68784 0.37567 0.88838 1.00000
  N3 N 0.49693 0.99386 0.78527 1.00000
  N4 N 0.27925 0.55850 0.65131 1.00000
  N5 N 0.94518 0.89037 0.54930 1.00000
  N6 N 0.63025 0.26051 0.49828 1.00000
  N7 N 0.31216 0.62433 0.38838 1.00000
  N8 N 0.50307 0.00614 0.28527 1.00000
  N9 N 0.72075 0.44150 0.15131 1.00000
  N10 N 0.05482 0.10963 0.04930 1.00000
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