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NpTa2(MoN2)3

Alexandria ALEX

Alex-ID: agm047401784 · Space group: C2/m (#12)

Basic Information

Formula
NpTa2(MoN2)3
Alex-ID
agm047401784
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.60
ų
Cell a
5.5318
Å
Cell b
5.5318
Å
Cell c
5.3439
Å
α angle
80.59
°
β angle
80.59
°
γ angle
121.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTa2(MoN2)3
Np
1.00 · 8.3%
Ta
2.00 · 16.7%
Mo
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
-0.7815
eV/atom
Corrected total energy
-126.2319
eV
Raw total energy
-126.2319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
8.6398
Total magnetisation
1.9302
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

NpMoN2 TaN MoN

Computed at

2024-10-15 12:38:53.402012

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: agm047401784).

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 agm047401784
data_agm047401784
_cell_length_a     5.53183
_cell_length_b     5.53183
_cell_length_c     5.34387
_cell_angle_alpha  80.59114
_cell_angle_beta   80.59114
_cell_angle_gamma  121.37752
_cell_volume       131.59918
_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 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.67702 0.32298 0.50000 1.00000
  Ta2 Ta 0.32298 0.67702 0.50000 1.00000
  Mo1 Mo 0.85378 0.14622 0.00000 1.00000
  Mo2 Mo 0.14622 0.85378 0.00000 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.55021 0.90863 0.77196 1.00000
  N2 N 0.71721 0.71721 0.27241 1.00000
  N3 N 0.44979 0.09137 0.22804 1.00000
  N4 N 0.90863 0.55021 0.77196 1.00000
  N5 N 0.28279 0.28279 0.72759 1.00000
  N6 N 0.09137 0.44979 0.22804 1.00000
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