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Np3Ta(MoN3)2

Alexandria ALEX

Alex-ID: agm040440330 · Space group: C2/m (#12)

Basic Information

Formula
Np3Ta(MoN3)2
Alex-ID
agm040440330
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.84
ų
Cell a
5.7336
Å
Cell b
5.7336
Å
Cell c
5.4624
Å
α angle
79.94
°
β angle
79.94
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Ta(MoN3)2
Np
3.00 · 25.0%
Ta
1.00 · 8.3%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0979
eV/atom
Formation energy
-1.0862
eV/atom
Corrected total energy
-133.0861
eV
Raw total energy
-133.0861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
15.3851
Total magnetisation
8.2888
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Np5TaN6 NpMoN2 TaN

Computed at

2024-10-15 12:34:41.966446

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: agm040440330).

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 agm040440330
data_agm040440330
_cell_length_a     5.73358
_cell_length_b     5.73358
_cell_length_c     5.46242
_cell_angle_alpha  79.93750
_cell_angle_beta   79.93750
_cell_angle_gamma  119.92847
_cell_volume       145.83610
_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 0.82888 0.17112 0.50000 1.00000
  Np2 Np 0.17112 0.82888 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.66529 0.33471 0.00000 1.00000
  Mo2 Mo 0.33471 0.66529 0.00000 1.00000
  N1 N 0.59507 0.92556 0.22614 1.00000
  N2 N 0.75011 0.75011 0.76640 1.00000
  N3 N 0.40493 0.07444 0.77386 1.00000
  N4 N 0.92556 0.59507 0.22614 1.00000
  N5 N 0.24989 0.24989 0.23360 1.00000
  N6 N 0.07444 0.40493 0.77386 1.00000
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