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Mn3Cr(FeN3)2

Alexandria ALEX

Alex-ID: agm041112759 · Space group: C2/m (#12)

Basic Information

Formula
Mn3Cr(FeN3)2
Alex-ID
agm041112759
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.06
ų
Cell a
5.0863
Å
Cell b
5.0863
Å
Cell c
5.0735
Å
α angle
80.70
°
β angle
80.70
°
γ angle
120.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Cr(FeN3)2
Mn
3.00 · 25.0%
Cr
1.00 · 8.3%
Fe
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1896
eV/atom
Formation energy
-0.2769
eV/atom
Corrected total energy
-105.0945
eV
Raw total energy
-105.0945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.3510
Total magnetisation
18.0954
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

MnFeN2 Mn3FeN4 CrN

Computed at

2024-10-22 13:54:19.317843

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: agm041112759).

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 agm041112759
data_agm041112759
_cell_length_a     5.08629
_cell_length_b     5.08629
_cell_length_c     5.07354
_cell_angle_alpha  80.70497
_cell_angle_beta   80.70497
_cell_angle_gamma  120.40545
_cell_volume       107.05586
_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 0.83260 0.16740 0.50000 1.00000
  Mn2 Mn 0.16740 0.83260 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.66873 0.33127 0.00000 1.00000
  Fe2 Fe 0.33127 0.66873 0.00000 1.00000
  N1 N 0.58755 0.91162 0.25795 1.00000
  N2 N 0.76307 0.76307 0.73589 1.00000
  N3 N 0.41245 0.08838 0.74205 1.00000
  N4 N 0.91162 0.58755 0.25795 1.00000
  N5 N 0.23693 0.23693 0.26411 1.00000
  N6 N 0.08838 0.41245 0.74205 1.00000
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