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Mn3Nb(AlN3)2

Alexandria ALEX

Alex-ID: agm044495106 · Space group: C2/m (#12)

Basic Information

Formula
Mn3Nb(AlN3)2
Alex-ID
agm044495106
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.02
ų
Cell a
5.1544
Å
Cell b
5.1544
Å
Cell c
5.1522
Å
α angle
78.59
°
β angle
78.59
°
γ angle
118.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Nb(AlN3)2
Mn
3.00 · 25.0%
Nb
1.00 · 8.3%
Al
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2358
eV/atom
Formation energy
-0.7450
eV/atom
Corrected total energy
-101.7245
eV
Raw total energy
-101.7245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
3.0800
Total magnetisation
8.4416
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Mn2N Nb5N6 MnN AlN

Computed at

2024-10-14 23:38:46.657358

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: agm044495106).

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 agm044495106
data_agm044495106
_cell_length_a     5.15439
_cell_length_b     5.15439
_cell_length_c     5.15222
_cell_angle_alpha  78.59404
_cell_angle_beta   78.59404
_cell_angle_gamma  118.43182
_cell_volume       111.02350
_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 0.83517 0.16483 0.00000 1.00000
  Mn2 Mn 0.16483 0.83517 0.00000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.66687 0.33313 0.50000 1.00000
  Al2 Al 0.33313 0.66687 0.50000 1.00000
  N1 N 0.54911 0.89870 0.73573 1.00000
  N2 N 0.73669 0.73669 0.24796 1.00000
  N3 N 0.45089 0.10130 0.26427 1.00000
  N4 N 0.89870 0.54911 0.73573 1.00000
  N5 N 0.26331 0.26331 0.75204 1.00000
  N6 N 0.10130 0.45089 0.26427 1.00000
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