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Np6MoN12

Alexandria ALEX

Alex-ID: agm006124221 · Space group: R-3 (#148)

Basic Information

Formula
Np6MoN12
Alex-ID
agm006124221
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
249.19
ų
Cell a
6.3793
Å
Cell b
6.3793
Å
Cell c
6.3793
Å
α angle
98.87
°
β angle
98.87
°
γ angle
98.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6MoN12
Np
6.00 · 31.6%
Mo
1.00 · 5.3%
N
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-1.1851
eV/atom
Corrected total energy
-206.4214
eV
Raw total energy
-206.4214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
32.9725
Total magnetisation
12.0460
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

Np7N12 MoN2 Mo15N16

Computed at

2023-08-26 02:56:12.415974

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: agm006124221).

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 agm006124221
data_agm006124221
_cell_length_a     6.37932
_cell_length_b     6.37932
_cell_length_c     6.37932
_cell_angle_alpha  98.86887
_cell_angle_beta   98.86888
_cell_angle_gamma  98.86887
_cell_volume       249.19454
_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 0.13375 0.28953 0.60159 1.00000
  Np2 Np 0.71047 0.39841 0.86625 1.00000
  Np3 Np 0.39841 0.86625 0.71047 1.00000
  Np4 Np 0.86625 0.71047 0.39841 1.00000
  Np5 Np 0.28953 0.60159 0.13375 1.00000
  Np6 Np 0.60159 0.13375 0.28953 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  N1 N 0.43433 0.17437 0.59649 1.00000
  N2 N 0.17437 0.59649 0.43433 1.00000
  N3 N 0.59649 0.43433 0.17437 1.00000
  N4 N 0.56567 0.82563 0.40351 1.00000
  N5 N 0.82563 0.40351 0.56567 1.00000
  N6 N 0.40351 0.56567 0.82563 1.00000
  N7 N 0.05479 0.93231 0.68623 1.00000
  N8 N 0.31377 0.94521 0.06769 1.00000
  N9 N 0.06769 0.31377 0.94521 1.00000
  N10 N 0.94521 0.06769 0.31377 1.00000
  N11 N 0.68623 0.05479 0.93231 1.00000
  N12 N 0.93231 0.68623 0.05479 1.00000
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