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Mn2Cr3FeN6

Alexandria ALEX

Alex-ID: agm044183202 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Cr3FeN6
Alex-ID
agm044183202
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.82
ų
Cell a
5.0465
Å
Cell b
5.0465
Å
Cell c
5.0822
Å
α angle
80.63
°
β angle
80.63
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr3FeN6
Mn
2.00 · 16.7%
Cr
3.00 · 25.0%
Fe
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
-0.3912
eV/atom
Corrected total energy
-108.0806
eV
Raw total energy
-108.0806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
10.0565
Total magnetisation
15.6697
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

MnFeN2 Mn3FeN4 CrN

Computed at

2024-08-08 02:01:13.551395

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: agm044183202).

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 agm044183202
data_agm044183202
_cell_length_a     5.04654
_cell_length_b     5.04654
_cell_length_c     5.08216
_cell_angle_alpha  80.63202
_cell_angle_beta   80.63202
_cell_angle_gamma  120.13354
_cell_volume       105.81537
_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 0.66698 0.33302 0.00000 1.00000
  Mn2 Mn 0.33302 0.66698 0.00000 1.00000
  Cr1 Cr 0.83766 0.16234 0.50000 1.00000
  Cr2 Cr 0.16234 0.83766 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  N1 N 0.57360 0.91565 0.25194 1.00000
  N2 N 0.74264 0.74264 0.75401 1.00000
  N3 N 0.42640 0.08435 0.74806 1.00000
  N4 N 0.91565 0.57360 0.25194 1.00000
  N5 N 0.25736 0.25736 0.24599 1.00000
  N6 N 0.08435 0.42640 0.74806 1.00000
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