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Np4MnMo3N8

Alexandria ALEX

Alex-ID: agm046928633 · Space group: R-3m (#166)

Basic Information

Formula
Np4MnMo3N8
Alex-ID
agm046928633
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.37
ų
Cell a
6.2934
Å
Cell b
6.2934
Å
Cell c
6.2934
Å
α angle
63.89
°
β angle
63.89
°
γ angle
63.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4MnMo3N8
Np
4.00 · 25.0%
Mn
1.00 · 6.3%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
-0.9322
eV/atom
Corrected total energy
-171.9604
eV
Raw total energy
-171.9604
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1254
Total magnetisation
13.3436
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Np7N12 Mn2N Np2MnN3 NpMoN2

Computed at

2024-08-15 00:59:23.915360

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: agm046928633).

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 agm046928633
data_agm046928633
_cell_length_a     6.29336
_cell_length_b     6.29336
_cell_length_c     6.29336
_cell_angle_alpha  63.89101
_cell_angle_beta   63.89101
_cell_angle_gamma  63.89101
_cell_volume       191.36906
_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 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Np4 Np 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Mo3 Mo 0.00000 0.50000 0.50000 1.00000
  N1 N 0.75706 0.25346 0.75706 1.00000
  N2 N 0.75706 0.75706 0.25346 1.00000
  N3 N 0.74414 0.74414 0.74414 1.00000
  N4 N 0.25346 0.75706 0.75706 1.00000
  N5 N 0.74654 0.24294 0.24294 1.00000
  N6 N 0.25586 0.25586 0.25586 1.00000
  N7 N 0.24294 0.24294 0.74654 1.00000
  N8 N 0.24294 0.74654 0.24294 1.00000
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