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Mn(NbN2)3

Alexandria ALEX

Alex-ID: agm061007628 · Space group: R3 (#146)

Basic Information

Formula
Mn(NbN2)3
Alex-ID
agm061007628
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
113.04
ų
Cell a
5.6640
Å
Cell b
5.6640
Å
Cell c
5.6640
Å
α angle
54.84
°
β angle
54.84
°
γ angle
54.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(NbN2)3
Mn
1.00 · 10.0%
Nb
3.00 · 30.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1473
eV/atom
Formation energy
-0.7600
eV/atom
Corrected total energy
-94.6941
eV
Raw total energy
-94.6941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
3.8993
Total magnetisation
2.2964
μB

Additional Information

Prototype ID

AB3C6_253_spg1

Decomposition

Nb5N6 N2 MnN

Computed at

2024-10-15 12:20:11.930577

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: agm061007628).

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 agm061007628
data_agm061007628
_cell_length_a     5.66404
_cell_length_b     5.66404
_cell_length_c     5.66404
_cell_angle_alpha  54.83683
_cell_angle_beta   54.83683
_cell_angle_gamma  54.83684
_cell_volume       113.04253
_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
  Mn1 Mn 0.18095 0.18095 0.18095 1.00000
  Nb1 Nb 0.48079 0.48079 0.48079 1.00000
  Nb2 Nb 0.97431 0.97431 0.97431 1.00000
  Nb3 Nb 0.68966 0.68966 0.68966 1.00000
  N1 N 0.78821 0.08088 0.39391 1.00000
  N2 N 0.08088 0.39391 0.78821 1.00000
  N3 N 0.39391 0.78821 0.08088 1.00000
  N4 N 0.27298 0.90536 0.57135 1.00000
  N5 N 0.90536 0.57135 0.27298 1.00000
  N6 N 0.57135 0.27298 0.90536 1.00000
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