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Mn3Nb(CrN3)2

Alexandria ALEX

Alex-ID: agm034176320 · Space group: C2/m (#12)

Basic Information

Formula
Mn3Nb(CrN3)2
Alex-ID
agm034176320
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.62
ų
Cell a
6.6329
Å
Cell b
6.6329
Å
Cell c
5.9385
Å
α angle
76.22
°
β angle
76.22
°
γ angle
25.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Nb(CrN3)2
Mn
3.00 · 25.0%
Nb
1.00 · 8.3%
Cr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.5497
eV/atom
Corrected total energy
-111.1367
eV
Raw total energy
-111.1367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
6.5050
Total magnetisation
13.2956
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nb5N6 Mn2N MnN CrN

Computed at

2024-10-15 00:11:25.592238

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: agm034176320).

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 agm034176320
data_agm034176320
_cell_length_a     6.63288
_cell_length_b     6.63288
_cell_length_c     5.93851
_cell_angle_alpha  76.22185
_cell_angle_beta   76.22185
_cell_angle_gamma  25.88874
_cell_volume       110.61632
_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 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.16743 0.16743 0.16971 1.00000
  Mn3 Mn 0.83257 0.83257 0.83029 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.16647 0.16647 0.66513 1.00000
  Cr2 Cr 0.83353 0.83353 0.33487 1.00000
  N1 N 0.67241 0.67241 0.91489 1.00000
  N2 N 0.33213 0.33213 0.58194 1.00000
  N3 N 0.32759 0.32759 0.08511 1.00000
  N4 N 0.00140 0.00140 0.26763 1.00000
  N5 N 0.99860 0.99860 0.73237 1.00000
  N6 N 0.66787 0.66787 0.41806 1.00000
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