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Mn8CN2

Alexandria ALEX

Alex-ID: agm005999612 · Space group: C2/m (#12)

Basic Information

Formula
Mn8CN2
Alex-ID
agm005999612
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.02
ų
Cell a
4.1533
Å
Cell b
6.3880
Å
Cell c
5.4146
Å
α angle
126.09
°
β angle
88.47
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn8CN2
Mn
8.00 · 72.7%
C
1.00 · 9.1%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-0.1521
eV/atom
Corrected total energy
-100.1590
eV
Raw total energy
-100.1590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
11.5302
Total magnetisation
8.9019
μB

Additional Information

Prototype ID

AB2C8_545_spg12

Decomposition

Mn3N Mn23C6 Mn2N

Computed at

2023-09-25 08:44:55

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: agm005999612).

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 agm005999612
data_agm005999612
_cell_length_a     4.15328
_cell_length_b     6.38804
_cell_length_c     5.41459
_cell_angle_alpha  126.09043
_cell_angle_beta   88.46834
_cell_angle_gamma  90.01827
_cell_volume       116.02431
_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 0.24537 0.62325 0.24880 1.00000
  Mn2 Mn 0.75463 0.37675 0.75116 1.00000
  Mn3 Mn 0.74248 0.89734 0.21285 1.00000
  Mn4 Mn 0.28267 0.17249 0.34154 1.00000
  Mn5 Mn 0.25777 0.68608 0.79008 1.00000
  Mn6 Mn 0.25752 0.10268 0.78714 1.00000
  Mn7 Mn 0.71733 0.82750 0.65843 1.00000
  Mn8 Mn 0.74223 0.31392 0.20993 1.00000
  C1 C 0.00000 0.00000 0.99999 1.00000
  N1 N 0.25380 0.38503 0.76984 1.00000
  N2 N 0.74620 0.61497 0.23013 1.00000
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