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MnNb2N3

Alexandria ALEX

Alex-ID: agm033859246 · Space group: C2/m (#12)

Basic Information

Formula
MnNb2N3
Alex-ID
agm033859246
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.33
ų
Cell a
6.9890
Å
Cell b
6.9890
Å
Cell c
6.2482
Å
α angle
77.14
°
β angle
77.14
°
γ angle
25.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNb2N3
Mn
2.00 · 16.7%
Nb
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1763
eV/atom
Formation energy
-0.8398
eV/atom
Corrected total energy
-116.4102
eV
Raw total energy
-116.4102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
5.4003
Total magnetisation
8.0414
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

Mn2N Nb5N6 MnN

Computed at

2024-08-14 12:11:14.816266

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: agm033859246).

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 agm033859246
data_agm033859246
_cell_length_a     6.98903
_cell_length_b     6.98903
_cell_length_c     6.24823
_cell_angle_alpha  77.14196
_cell_angle_beta   77.14196
_cell_angle_gamma  25.58550
_cell_volume       128.32724
_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 0.17573 0.17573 0.65076 1.00000
  Mn2 Mn 0.82427 0.82427 0.34924 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Nb3 Nb 0.17121 0.17121 0.16115 1.00000
  Nb4 Nb 0.82879 0.82879 0.83885 1.00000
  N1 N 0.66349 0.66349 0.90678 1.00000
  N2 N 0.33550 0.33550 0.58171 1.00000
  N3 N 0.33651 0.33651 0.09322 1.00000
  N4 N 0.99954 0.99954 0.25103 1.00000
  N5 N 0.00046 0.00046 0.74897 1.00000
  N6 N 0.66450 0.66450 0.41829 1.00000
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