Navigation

HEAS Data Platform · Materials Science Database

NpTcN2

Alexandria ALEX

Alex-ID: agm005803258 · Space group: P2_1/c (#14)

Basic Information

Formula
NpTcN2
Alex-ID
agm005803258
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
191.77
ų
Cell a
3.1955
Å
Cell b
5.4743
Å
Cell c
10.9659
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTcN2
Np
4.00 · 25.0%
Tc
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.8739
eV/atom
Corrected total energy
-170.8287
eV
Raw total energy
-170.8287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
23.6843
Total magnetisation
12.3081
μB

Additional Information

Prototype ID

ABC2_7608_spg62

Decomposition

Tc3N Np7N12 Tc

Computed at

2023-07-13 04:32:18.338528

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: agm005803258).

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 agm005803258
data_agm005803258
_cell_length_a     3.19554
_cell_length_b     5.47428
_cell_length_c     10.96592
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  88.53691
_cell_volume       191.76755
_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 0.76325 0.08657 0.14172 1.00000
  Np2 Np 0.23676 0.91343 0.85828 1.00000
  Np3 Np 0.76324 0.58657 0.35828 1.00000
  Np4 Np 0.23675 0.41343 0.64172 1.00000
  Tc1 Tc 0.28801 0.58162 0.10553 1.00000
  Tc2 Tc 0.28801 0.08162 0.39447 1.00000
  Tc3 Tc 0.71199 0.41838 0.89447 1.00000
  Tc4 Tc 0.71199 0.91838 0.60553 1.00000
  N1 N 0.76290 0.24836 0.49707 1.00000
  N2 N 0.23710 0.75164 0.50293 1.00000
  N3 N 0.76290 0.74836 0.00293 1.00000
  N4 N 0.23710 0.25164 0.99707 1.00000
  N5 N 0.73088 0.15056 0.75475 1.00000
  N6 N 0.26912 0.34944 0.25475 1.00000
  N7 N 0.73088 0.65056 0.74525 1.00000
  N8 N 0.26912 0.84944 0.24525 1.00000
Get direct link