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Mn3CoN3

Alexandria ALEX

Alex-ID: agm005254754 · Space group: Cmcm (#63)

Basic Information

Formula
Mn3CoN3
Alex-ID
agm005254754
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
143.20
ų
Cell a
6.2606
Å
Cell b
6.2606
Å
Cell c
3.8724
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3CoN3
Mn
6.00 · 42.9%
Co
2.00 · 14.3%
N
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.3113
eV/atom
Corrected total energy
-121.3379
eV
Raw total energy
-121.3379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.1377
Total magnetisation
5.4172
μB

Additional Information

Prototype ID

AB3C3_256_spg11

Decomposition

Co MnN

Computed at

2023-05-06 18:19:06.192945

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: agm005254754).

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 agm005254754
data_agm005254754
_cell_length_a     6.26063
_cell_length_b     6.26063
_cell_length_c     3.87239
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.35686
_cell_volume       143.20044
_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 0.31803 0.12801 0.25000 1.00000
  Mn2 Mn 0.87199 0.68197 0.25000 1.00000
  Mn3 Mn 0.81995 0.18005 0.25000 1.00000
  Mn4 Mn 0.68197 0.87199 0.75000 1.00000
  Mn5 Mn 0.12801 0.31803 0.75000 1.00000
  Mn6 Mn 0.18005 0.81995 0.75000 1.00000
  Co1 Co 0.60957 0.39043 0.75000 1.00000
  Co2 Co 0.39043 0.60957 0.25000 1.00000
  N1 N 0.34052 0.15065 0.75000 1.00000
  N2 N 0.84935 0.65948 0.75000 1.00000
  N3 N 0.79433 0.20567 0.75000 1.00000
  N4 N 0.65948 0.84935 0.25000 1.00000
  N5 N 0.15065 0.34052 0.25000 1.00000
  N6 N 0.20567 0.79433 0.25000 1.00000
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