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SmTh2NbN4

Alexandria ALEX

Alex-ID: agm004782736 · Space group: Cmcm (#63)

Basic Information

Formula
SmTh2NbN4
Alex-ID
agm004782736
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
263.75
ų
Cell a
3.5375
Å
Cell b
6.3698
Å
Cell c
12.1842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh2NbN4
Sm
2.00 · 12.5%
Th
4.00 · 25.0%
Nb
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3595
eV/atom
Formation energy
-1.3124
eV/atom
Corrected total energy
-143.8935
eV
Raw total energy
-143.8935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
8.4804
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

SmThN2 ThNbN2

Computed at

2022-07-18 09:29:25.245595

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: agm004782736).

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 agm004782736
data_agm004782736
_cell_length_a     3.53752
_cell_length_b     6.36978
_cell_length_c     12.18425
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.12179
_cell_volume       263.75326
_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 0.12654 0.25307 0.75000 1.00000
  Sm2 Sm 0.87346 0.74693 0.25000 1.00000
  Th1 Th 0.36742 0.73483 0.54232 1.00000
  Th2 Th 0.63258 0.26517 0.04232 1.00000
  Th3 Th 0.63258 0.26517 0.45768 1.00000
  Th4 Th 0.36742 0.73483 0.95768 1.00000
  Nb1 Nb 0.85870 0.71740 0.75000 1.00000
  Nb2 Nb 0.14130 0.28260 0.25000 1.00000
  N1 N 0.26955 0.53909 0.13103 1.00000
  N2 N 0.73045 0.46091 0.63103 1.00000
  N3 N 0.73045 0.46091 0.86897 1.00000
  N4 N 0.26955 0.53909 0.36897 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.45338 0.90676 0.75000 1.00000
  N8 N 0.54662 0.09324 0.25000 1.00000
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