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Np3Mn2SiN6

Alexandria ALEX

Alex-ID: agm040980134 · Space group: C2/m (#12)

Basic Information

Formula
Np3Mn2SiN6
Alex-ID
agm040980134
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.97
ų
Cell a
5.4572
Å
Cell b
5.4572
Å
Cell c
5.3667
Å
α angle
80.20
°
β angle
80.20
°
γ angle
119.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3Mn2SiN6
Np
3.00 · 25.0%
Mn
2.00 · 16.7%
Si
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4254
eV/atom
Formation energy
-0.7426
eV/atom
Corrected total energy
-119.2100
eV
Raw total energy
-119.2100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
13.1530
Total magnetisation
8.9596
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Mn3N Np2MnN3 Si3N4

Computed at

2024-10-22 15:51:27.269765

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: agm040980134).

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 agm040980134
data_agm040980134
_cell_length_a     5.45720
_cell_length_b     5.45720
_cell_length_c     5.36673
_cell_angle_alpha  80.20175
_cell_angle_beta   80.20175
_cell_angle_gamma  119.47288
_cell_volume       130.97058
_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 0.82094 0.17906 0.00000 1.00000
  Np2 Np 0.17906 0.82094 0.00000 1.00000
  Np3 Np 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.66628 0.33372 0.50000 1.00000
  Mn2 Mn 0.33372 0.66628 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  N1 N 0.62062 0.93655 0.68803 1.00000
  N2 N 0.75298 0.75298 0.29164 1.00000
  N3 N 0.37938 0.06345 0.31197 1.00000
  N4 N 0.93655 0.62062 0.68803 1.00000
  N5 N 0.24702 0.24702 0.70836 1.00000
  N6 N 0.06345 0.37938 0.31197 1.00000
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