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Mn5NbN6

Alexandria ALEX

Alex-ID: agm047324774 · Space group: C2/m (#12)

Basic Information

Formula
Mn5NbN6
Alex-ID
agm047324774
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.78
ų
Cell a
5.1591
Å
Cell b
5.1591
Å
Cell c
5.1448
Å
α angle
80.49
°
β angle
80.49
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5NbN6
Mn
5.00 · 41.7%
Nb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
-0.5102
eV/atom
Corrected total energy
-109.7546
eV
Raw total energy
-109.7546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
6.4920
Total magnetisation
15.0656
μB

Additional Information

Prototype ID

AB5C6_49_spg12

Decomposition

Mn2N Nb5N6 MnN

Computed at

2024-08-08 02:14:28.012384

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: agm047324774).

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 agm047324774
data_agm047324774
_cell_length_a     5.15906
_cell_length_b     5.15906
_cell_length_c     5.14482
_cell_angle_alpha  80.48608
_cell_angle_beta   80.48608
_cell_angle_gamma  120.10246
_cell_volume       111.78419
_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 0.66571 0.33429 0.00000 1.00000
  Mn2 Mn 0.33429 0.66571 0.00000 1.00000
  Mn3 Mn 0.83337 0.16663 0.50000 1.00000
  Mn4 Mn 0.16663 0.83337 0.50000 1.00000
  Mn5 Mn 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.57086 0.91422 0.25636 1.00000
  N2 N 0.74797 0.74797 0.73347 1.00000
  N3 N 0.42914 0.08578 0.74364 1.00000
  N4 N 0.91422 0.57086 0.25636 1.00000
  N5 N 0.25203 0.25203 0.26653 1.00000
  N6 N 0.08578 0.42914 0.74364 1.00000
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