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Mn3CrN4

Alexandria ALEX

Alex-ID: agm047263328 · Space group: P2/c (#13)

Basic Information

Formula
Mn3CrN4
Alex-ID
agm047263328
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
141.10
ų
Cell a
5.8462
Å
Cell b
5.0651
Å
Cell c
5.0543
Å
α angle
70.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3CrN4
Mn
6.00 · 37.5%
Cr
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-0.4255
eV/atom
Corrected total energy
-144.6925
eV
Raw total energy
-144.6925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
8.4306
Total magnetisation
22.4789
μB

Additional Information

Prototype ID

AB3C4_1412_spg13

Decomposition

CrN MnN

Computed at

2024-08-08 01:27:08.101485

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: agm047263328).

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 agm047263328
data_agm047263328
_cell_length_a     5.84621
_cell_length_b     5.06513
_cell_length_c     5.05426
_cell_angle_alpha  70.52074
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.09928
_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 0.37537 0.50000 0.25000 1.00000
  Mn2 Mn 0.62463 0.50000 0.75000 1.00000
  Mn3 Mn 0.62394 0.00000 0.25000 1.00000
  Mn4 Mn 0.12600 0.00000 0.25000 1.00000
  Mn5 Mn 0.37606 0.00000 0.75000 1.00000
  Mn6 Mn 0.87400 0.00000 0.75000 1.00000
  Cr1 Cr 0.87618 0.50000 0.25000 1.00000
  Cr2 Cr 0.12382 0.50000 0.75000 1.00000
  N1 N 0.62483 0.24851 0.49939 1.00000
  N2 N 0.87378 0.24811 0.00169 1.00000
  N3 N 0.37517 0.24851 0.99939 1.00000
  N4 N 0.12622 0.24811 0.50169 1.00000
  N5 N 0.87378 0.75189 0.49831 1.00000
  N6 N 0.62483 0.75149 0.00061 1.00000
  N7 N 0.12622 0.75189 0.99831 1.00000
  N8 N 0.37517 0.75149 0.50061 1.00000
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