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Mn3Nb2AlN6

Alexandria ALEX

Alex-ID: agm050523447 · Space group: C2/m (#12)

Basic Information

Formula
Mn3Nb2AlN6
Alex-ID
agm050523447
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.80
ų
Cell a
5.2685
Å
Cell b
5.2685
Å
Cell c
5.3903
Å
α angle
77.51
°
β angle
77.51
°
γ angle
117.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Nb2AlN6
Mn
3.00 · 25.0%
Nb
2.00 · 16.7%
Al
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2134
eV/atom
Formation energy
-0.7165
eV/atom
Corrected total energy
-107.7070
eV
Raw total energy
-107.7070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
4.1470
Total magnetisation
10.3495
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Mn2N Nb5N6 MnN AlN

Computed at

2024-10-14 23:49:45.518478

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: agm050523447).

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 agm050523447
data_agm050523447
_cell_length_a     5.26848
_cell_length_b     5.26848
_cell_length_c     5.39027
_cell_angle_alpha  77.51376
_cell_angle_beta   77.51376
_cell_angle_gamma  117.38676
_cell_volume       120.80215
_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 0.83847 0.16153 0.00000 1.00000
  Mn2 Mn 0.16153 0.83847 0.00000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.66917 0.33083 0.50000 1.00000
  Nb2 Nb 0.33083 0.66917 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  N1 N 0.58681 0.90108 0.74636 1.00000
  N2 N 0.78705 0.78705 0.27411 1.00000
  N3 N 0.41319 0.09892 0.25364 1.00000
  N4 N 0.90108 0.58681 0.74636 1.00000
  N5 N 0.21295 0.21295 0.72589 1.00000
  N6 N 0.09892 0.41319 0.25364 1.00000
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