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SmTh2RuN4

Alexandria ALEX

Alex-ID: agm004776409 · Space group: Cmcm (#63)

Basic Information

Formula
SmTh2RuN4
Alex-ID
agm004776409
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
251.36
ų
Cell a
3.4888
Å
Cell b
6.2998
Å
Cell c
11.9020
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTh2RuN4
Sm
2.00 · 12.5%
Th
4.00 · 25.0%
Ru
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2373
eV/atom
Formation energy
-1.2553
eV/atom
Corrected total energy
-141.3921
eV
Raw total energy
-141.3921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4025
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

SmN ThN3 Th3N4 Ru

Computed at

2022-07-18 11:01:36.330351

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: agm004776409).

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 agm004776409
data_agm004776409
_cell_length_a     3.48878
_cell_length_b     6.29977
_cell_length_c     11.90205
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.07510
_cell_volume       251.36103
_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 0.11375 0.22750 0.75000 1.00000
  Sm2 Sm 0.88625 0.77250 0.25000 1.00000
  Th1 Th 0.36899 0.73797 0.55459 1.00000
  Th2 Th 0.63101 0.26203 0.05459 1.00000
  Th3 Th 0.63101 0.26203 0.44541 1.00000
  Th4 Th 0.36899 0.73797 0.94541 1.00000
  Ru1 Ru 0.85238 0.70476 0.75000 1.00000
  Ru2 Ru 0.14762 0.29524 0.25000 1.00000
  N1 N 0.27575 0.55150 0.12591 1.00000
  N2 N 0.72425 0.44850 0.62591 1.00000
  N3 N 0.72425 0.44850 0.87409 1.00000
  N4 N 0.27575 0.55150 0.37409 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.45952 0.91905 0.75000 1.00000
  N8 N 0.54048 0.08095 0.25000 1.00000
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