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Np3Ta4SiN8

Alexandria ALEX

Alex-ID: agm045249499 · Space group: R-3m (#166)

Basic Information

Formula
Np3Ta4SiN8
Alex-ID
agm045249499
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.85
ų
Cell a
6.7398
Å
Cell b
6.7398
Å
Cell c
6.7398
Å
α angle
55.69
°
β angle
55.69
°
γ angle
55.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Ta4SiN8
Np
3.00 · 18.8%
Ta
4.00 · 25.0%
Si
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2513
eV/atom
Formation energy
-1.0803
eV/atom
Corrected total energy
-172.5603
eV
Raw total energy
-172.5603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1960
Total magnetisation
10.2328
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

Np5TaN6 TaN Ta5Si3 Si3N4

Computed at

2024-10-15 07:57:53.353930

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: agm045249499).

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 agm045249499
data_agm045249499
_cell_length_a     6.73977
_cell_length_b     6.73977
_cell_length_c     6.73977
_cell_angle_alpha  55.69368
_cell_angle_beta   55.69368
_cell_angle_gamma  55.69368
_cell_volume       194.85456
_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
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.00000 1.00000
  Ta3 Ta 0.00000 0.00000 0.50000 1.00000
  Ta4 Ta 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  N1 N 0.73726 0.23436 0.73726 1.00000
  N2 N 0.73726 0.73726 0.23436 1.00000
  N3 N 0.76187 0.76187 0.76187 1.00000
  N4 N 0.23436 0.73726 0.73726 1.00000
  N5 N 0.76564 0.26274 0.26274 1.00000
  N6 N 0.23813 0.23813 0.23813 1.00000
  N7 N 0.26274 0.26274 0.76564 1.00000
  N8 N 0.26274 0.76564 0.26274 1.00000
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