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SmTa4N5

Alexandria ALEX

Alex-ID: agm059293184 · Space group: I4/m (#87)

Basic Information

Formula
SmTa4N5
Alex-ID
agm059293184
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
117.72
ų
Cell a
5.5860
Å
Cell b
5.5860
Å
Cell c
5.5860
Å
α angle
99.36
°
β angle
99.36
°
γ angle
132.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTa4N5
Sm
1.00 · 10.0%
Ta
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.3358
eV/atom
Formation energy
-1.1050
eV/atom
Corrected total energy
-102.9467
eV
Raw total energy
-102.9467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0624
eV
DOS at Fermi level
4.2533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_526_spg107

Decomposition

SmTaN2 TaN

Computed at

2024-10-14 23:15:26.242943

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: agm059293184).

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 agm059293184
data_agm059293184
_cell_length_a     5.58603
_cell_length_b     5.58603
_cell_length_c     5.58603
_cell_angle_alpha  99.35826
_cell_angle_beta   99.35826
_cell_angle_gamma  132.43750
_cell_volume       117.71687
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.81956 0.59371 0.41327 1.00000
  Ta2 Ta 0.59371 0.18044 0.77415 1.00000
  Ta3 Ta 0.40629 0.81956 0.22585 1.00000
  Ta4 Ta 0.18044 0.40629 0.58673 1.00000
  N1 N 0.30564 0.11739 0.42303 1.00000
  N2 N 0.11739 0.69436 0.81174 1.00000
  N3 N 0.88261 0.30564 0.18826 1.00000
  N4 N 0.69436 0.88261 0.57697 1.00000
  N5 N 0.50000 0.50000 0.00000 1.00000
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