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Mn5CoN4

Alexandria ALEX

Alex-ID: agm005287003 · Space group: Pmmn (#59)

Basic Information

Formula
Mn5CoN4
Alex-ID
agm005287003
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
188.37
ų
Cell a
4.6915
Å
Cell b
6.0503
Å
Cell c
6.6363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5CoN4
Mn
10.00 · 50.0%
Co
2.00 · 10.0%
N
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
-0.2510
eV/atom
Corrected total energy
-174.5829
eV
Raw total energy
-174.5829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
13.0114
Total magnetisation
9.1531
μB

Additional Information

Prototype ID

AB4C5_7_spg59

Decomposition

Mn2N Co MnN

Computed at

2023-05-08 06:30:46.656479

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: agm005287003).

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 agm005287003
data_agm005287003
_cell_length_a     4.69145
_cell_length_b     6.05030
_cell_length_c     6.63633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.37018
_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 0.75160 0.27184 0.30474 1.00000
  Mn2 Mn 0.75160 0.27184 0.69526 1.00000
  Mn3 Mn 0.75160 0.72816 0.30474 1.00000
  Mn4 Mn 0.75160 0.72816 0.69526 1.00000
  Mn5 Mn 0.24840 0.22816 0.19526 1.00000
  Mn6 Mn 0.24840 0.22816 0.80474 1.00000
  Mn7 Mn 0.24840 0.77184 0.19526 1.00000
  Mn8 Mn 0.24840 0.77184 0.80474 1.00000
  Mn9 Mn 0.21573 0.50000 0.50000 1.00000
  Mn10 Mn 0.78427 0.00000 0.00000 1.00000
  Co1 Co 0.35158 0.00000 0.50000 1.00000
  Co2 Co 0.64842 0.50000 0.00000 1.00000
  N1 N 0.04517 0.78097 0.50000 1.00000
  N2 N 0.04517 0.21903 0.50000 1.00000
  N3 N 0.95483 0.71903 0.00000 1.00000
  N4 N 0.95483 0.28097 0.00000 1.00000
  N5 N 0.45844 0.50000 0.25655 1.00000
  N6 N 0.45844 0.50000 0.74345 1.00000
  N7 N 0.54156 0.00000 0.24345 1.00000
  N8 N 0.54156 0.00000 0.75655 1.00000
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