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NpMn2(NbN2)3

Alexandria ALEX

Alex-ID: agm040653971 · Space group: C2/m (#12)

Basic Information

Formula
NpMn2(NbN2)3
Alex-ID
agm040653971
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.07
ų
Cell a
5.4334
Å
Cell b
5.4334
Å
Cell c
5.5716
Å
α angle
81.02
°
β angle
81.02
°
γ angle
120.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpMn2(NbN2)3
Np
1.00 · 8.3%
Mn
2.00 · 16.7%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.9719
eV/atom
Corrected total energy
-120.8671
eV
Raw total energy
-120.8671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.2426
Total magnetisation
6.9925
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

Np7N12 Mn2N Nb5N6 NbN

Computed at

2024-08-14 19:42:14.484404

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: agm040653971).

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 agm040653971
data_agm040653971
_cell_length_a     5.43335
_cell_length_b     5.43335
_cell_length_c     5.57163
_cell_angle_alpha  81.01939
_cell_angle_beta   81.01939
_cell_angle_gamma  120.16156
_cell_volume       135.06881
_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
  Mn1 Mn 0.66384 0.33616 0.50000 1.00000
  Mn2 Mn 0.33616 0.66384 0.50000 1.00000
  Nb1 Nb 0.81701 0.18299 0.00000 1.00000
  Nb2 Nb 0.18299 0.81701 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  N1 N 0.58271 0.91552 0.74911 1.00000
  N2 N 0.75765 0.75765 0.23443 1.00000
  N3 N 0.41729 0.08448 0.25089 1.00000
  N4 N 0.91552 0.58271 0.74911 1.00000
  N5 N 0.24235 0.24235 0.76557 1.00000
  N6 N 0.08448 0.41729 0.25089 1.00000
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