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MgMn2(NbN2)3

Alexandria ALEX

Alex-ID: agm036639194 · Space group: C2/m (#12)

Basic Information

Formula
MgMn2(NbN2)3
Alex-ID
agm036639194
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.86
ų
Cell a
5.3164
Å
Cell b
5.3164
Å
Cell c
5.5221
Å
α angle
79.50
°
β angle
79.50
°
γ angle
119.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn2(NbN2)3
Mg
1.00 · 8.3%
Mn
2.00 · 16.7%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
-0.8443
eV/atom
Corrected total energy
-107.9898
eV
Raw total energy
-107.9898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
5.4752
Total magnetisation
7.4796
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Mn2N Nb5N6 Mg2NbN3 MnN

Computed at

2024-08-08 02:22:39.848830

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: agm036639194).

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 agm036639194
data_agm036639194
_cell_length_a     5.31642
_cell_length_b     5.31642
_cell_length_c     5.52206
_cell_angle_alpha  79.50176
_cell_angle_beta   79.50176
_cell_angle_gamma  119.36141
_cell_volume       126.85877
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.66456 0.33544 0.00000 1.00000
  Mn2 Mn 0.33544 0.66456 0.00000 1.00000
  Nb1 Nb 0.83674 0.16326 0.50000 1.00000
  Nb2 Nb 0.16326 0.83674 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  N1 N 0.59146 0.92711 0.25425 1.00000
  N2 N 0.74076 0.74076 0.75776 1.00000
  N3 N 0.40854 0.07289 0.74575 1.00000
  N4 N 0.92711 0.59146 0.25425 1.00000
  N5 N 0.25924 0.25924 0.24224 1.00000
  N6 N 0.07289 0.40854 0.74575 1.00000
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