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Sm(TaN2)3

Alexandria ALEX

Alex-ID: agm005987136 · Space group: P2_1/m (#11)

Basic Information

Formula
Sm(TaN2)3
Alex-ID
agm005987136
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
235.26
ų
Cell a
3.1851
Å
Cell b
8.9859
Å
Cell c
8.6173
Å
α angle
107.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(TaN2)3
Sm
2.00 · 10.0%
Ta
6.00 · 30.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-1.3398
eV/atom
Corrected total energy
-202.7878
eV
Raw total energy
-202.7878
eV

Electronic Structure

Indirect band gap
0.5830
eV
Direct band gap
0.5830
eV
DOS at Fermi level
-0.0831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_367_spg11

Decomposition

Sm(TaN2)2 SmN6 Ta3N5

Computed at

2023-09-19 04:58:54

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: agm005987136).

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 agm005987136
data_agm005987136
_cell_length_a     3.18513
_cell_length_b     8.98589
_cell_length_c     8.61725
_cell_angle_alpha  107.47012
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.26015
_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 0.25000 0.30083 0.92374 1.00000
  Sm2 Sm 0.75000 0.69917 0.07626 1.00000
  Ta1 Ta 0.25000 0.17191 0.51136 1.00000
  Ta2 Ta 0.75000 0.82809 0.48864 1.00000
  Ta3 Ta 0.25000 0.49346 0.32182 1.00000
  Ta4 Ta 0.75000 0.50654 0.67818 1.00000
  Ta5 Ta 0.25000 0.91401 0.83587 1.00000
  Ta6 Ta 0.75000 0.08599 0.16413 1.00000
  N1 N 0.25000 0.40185 0.52343 1.00000
  N2 N 0.75000 0.59815 0.47657 1.00000
  N3 N 0.25000 0.90991 0.07446 1.00000
  N4 N 0.75000 0.09009 0.92554 1.00000
  N5 N 0.25000 0.96835 0.61502 1.00000
  N6 N 0.75000 0.03165 0.38498 1.00000
  N7 N 0.25000 0.73460 0.31293 1.00000
  N8 N 0.75000 0.26540 0.68707 1.00000
  N9 N 0.25000 0.54729 0.85391 1.00000
  N10 N 0.75000 0.45271 0.14609 1.00000
  N11 N 0.25000 0.22627 0.24305 1.00000
  N12 N 0.75000 0.77373 0.75695 1.00000
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