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HEAS Data Platform · Materials Science Database

SmTmNbN3

Alexandria ALEX

Alex-ID: agm005040366 · Space group: P2_1/m (#11)

Basic Information

Formula
SmTmNbN3
Alex-ID
agm005040366
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
163.57
ų
Cell a
3.3674
Å
Cell b
5.7925
Å
Cell c
8.6067
Å
α angle
103.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTmNbN3
Sm
2.00 · 16.7%
Tm
2.00 · 16.7%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-1.5949
eV/atom
Corrected total energy
-105.3836
eV
Raw total energy
-105.3836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0811
eV
DOS at Fermi level
4.9966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_407_spg11

Decomposition

TmNbN2 SmN

Computed at

2022-07-09 01:16:39.246660

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: agm005040366).

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 agm005040366
data_agm005040366
_cell_length_a     3.36742
_cell_length_b     5.79252
_cell_length_c     8.60668
_cell_angle_alpha  103.01886
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.56558
_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 0.75000 0.65183 0.68888 1.00000
  Sm2 Sm 0.25000 0.34817 0.31112 1.00000
  Tm1 Tm 0.25000 0.76893 0.04643 1.00000
  Tm2 Tm 0.75000 0.23107 0.95357 1.00000
  Nb1 Nb 0.25000 0.13418 0.63672 1.00000
  Nb2 Nb 0.75000 0.86582 0.36328 1.00000
  N1 N 0.25000 0.75664 0.48436 1.00000
  N2 N 0.75000 0.04213 0.16656 1.00000
  N3 N 0.75000 0.56260 0.17386 1.00000
  N4 N 0.75000 0.24336 0.51564 1.00000
  N5 N 0.25000 0.43740 0.82614 1.00000
  N6 N 0.25000 0.95787 0.83344 1.00000
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