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Np3Ta(TiN3)2

Alexandria ALEX

Alex-ID: agm004623554 · Space group: C2/m (#12)

Basic Information

Formula
Np3Ta(TiN3)2
Alex-ID
agm004623554
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.51
ų
Cell a
5.5105
Å
Cell b
5.5105
Å
Cell c
5.7576
Å
α angle
99.17
°
β angle
99.17
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Ta(TiN3)2
Np
3.00 · 25.0%
Ta
1.00 · 8.3%
Ti
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-1.4983
eV/atom
Corrected total energy
-132.1596
eV
Raw total energy
-132.1596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
14.4026
Total magnetisation
9.0541
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TaN Np5TaN6 TiN

Computed at

2022-06-28 08:20:20.659578

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: agm004623554).

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 agm004623554
data_agm004623554
_cell_length_a     5.51048
_cell_length_b     5.51048
_cell_length_c     5.75762
_cell_angle_alpha  99.16865
_cell_angle_beta   99.16865
_cell_angle_gamma  120.00338
_cell_volume       143.50949
_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 0.16819 0.83181 0.50000 1.00000
  Np2 Np 0.83181 0.16819 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.33350 0.66650 0.00000 1.00000
  Ti2 Ti 0.66650 0.33350 0.00000 1.00000
  N1 N 0.92820 0.59317 0.78492 1.00000
  N2 N 0.73726 0.73726 0.21633 1.00000
  N3 N 0.07180 0.40683 0.21508 1.00000
  N4 N 0.59317 0.92820 0.78492 1.00000
  N5 N 0.26274 0.26274 0.78367 1.00000
  N6 N 0.40683 0.07180 0.21508 1.00000
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