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Mn2Cr6N

Alexandria ALEX

Alex-ID: agm097966473 · Space group: P4/mmm (#123)

Basic Information

Formula
Mn2Cr6N
Alex-ID
agm097966473
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
102.79
ų
Cell a
3.9560
Å
Cell b
3.9560
Å
Cell c
6.5682
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr6N
Mn
2.00 · 22.2%
Cr
6.00 · 66.7%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.1120
eV/atom
Corrected total energy
-85.0403
eV
Raw total energy
-85.0403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
6.8940
Total magnetisation
2.3641
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

MnCr15 Cr2N Mn

Computed at

2025-04-07 03:17:32

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: agm097966473).

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 agm097966473
data_agm097966473
_cell_length_a     3.95599
_cell_length_b     3.95599
_cell_length_c     6.56823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       102.79219
_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 0.00000 0.00000 0.77036 1.00000
  Mn2 Mn 0.00000 0.00000 0.22964 1.00000
  Cr1 Cr 0.50000 0.50000 0.78829 1.00000
  Cr2 Cr 0.50000 0.50000 0.21171 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  Cr4 Cr 0.50000 0.00000 0.00000 1.00000
  Cr5 Cr 0.00000 0.50000 0.50000 1.00000
  Cr6 Cr 0.00000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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