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Sm3TaN4

Alexandria ALEX

Alex-ID: agm003558071 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Sm3TaN4
Alex-ID
agm003558071
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
278.64
ų
Cell a
5.1399
Å
Cell b
6.7628
Å
Cell c
8.0161
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3TaN4
Sm
6.00 · 37.5%
Ta
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
-1.4889
eV/atom
Corrected total energy
-139.4880
eV
Raw total energy
-139.4880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0881
eV
DOS at Fermi level
7.1064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_358_spg31

Decomposition

SmTaN2 SmN

Computed at

2022-03-22 20:41:49.453967

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: agm003558071).

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 agm003558071
data_agm003558071
_cell_length_a     5.13990
_cell_length_b     6.76284
_cell_length_c     8.01609
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.64211
_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 0.56162 0.83860 0.00000 1.00000
  Sm2 Sm 0.06275 0.66811 0.24597 1.00000
  Sm3 Sm 0.56275 0.33189 0.25403 1.00000
  Sm4 Sm 0.06162 0.16140 0.50000 1.00000
  Sm5 Sm 0.56275 0.33189 0.74597 1.00000
  Sm6 Sm 0.06275 0.66811 0.75403 1.00000
  Ta1 Ta 0.01821 0.17839 0.00000 1.00000
  Ta2 Ta 0.51821 0.82161 0.50000 1.00000
  N1 N 0.06057 0.88283 0.00000 1.00000
  N2 N 0.63317 0.17626 0.00000 1.00000
  N3 N 0.05810 0.30569 0.22672 1.00000
  N4 N 0.55810 0.69431 0.27328 1.00000
  N5 N 0.13317 0.82374 0.50000 1.00000
  N6 N 0.56057 0.11717 0.50000 1.00000
  N7 N 0.55810 0.69431 0.72672 1.00000
  N8 N 0.05810 0.30569 0.77328 1.00000
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