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Mn8CN

Alexandria ALEX

Alex-ID: agm017338554 · Space group: P4/mmm (#123)

Basic Information

Formula
Mn8CN
Alex-ID
agm017338554
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
106.93
ų
Cell a
3.7674
Å
Cell b
3.7674
Å
Cell c
7.5340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn8CN
Mn
8.00 · 80.0%
C
1.00 · 10.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.1194
eV/atom
Corrected total energy
-91.7265
eV
Raw total energy
-91.7265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3047
Total magnetisation
0.9116
μB

Additional Information

Prototype ID

ABC8_206_spg10

Decomposition

Mn3N Mn8N Mn23C6

Computed at

2024-06-27 06:18:25.842804

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: agm017338554).

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 agm017338554
data_agm017338554
_cell_length_a     3.76738
_cell_length_b     3.76738
_cell_length_c     7.53401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.93118
_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 0.50000 0.50000 0.24831 1.00000
  Mn2 Mn 0.50000 0.50000 0.75169 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Mn4 Mn 0.50000 0.00000 0.50000 1.00000
  Mn5 Mn 0.00000 0.50000 0.00000 1.00000
  Mn6 Mn 0.00000 0.50000 0.50000 1.00000
  Mn7 Mn 0.00000 0.00000 0.25413 1.00000
  Mn8 Mn 0.00000 0.00000 0.74587 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
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