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MnC

Alexandria ALEX

Alex-ID: agm005478646 · Space group: Cm (#8)

Basic Information

Formula
MnC
Alex-ID
agm005478646
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
47.76
ų
Cell a
3.6446
Å
Cell b
3.6446
Å
Cell c
5.6337
Å
α angle
71.22
°
β angle
71.22
°
γ angle
42.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnC
Mn
3.00 · 50.0%
C
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3869
eV/atom
Formation energy
0.3347
eV/atom
Corrected total energy
-53.1723
eV
Raw total energy
-53.1723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.7068
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB_30_spg8

Decomposition

Mn23C6 C

Computed at

2023-03-19 07:44:56.585286

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: agm005478646).

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 agm005478646
data_agm005478646
_cell_length_a     3.64455
_cell_length_b     3.64455
_cell_length_c     5.63367
_cell_angle_alpha  71.22404
_cell_angle_beta   71.22404
_cell_angle_gamma  42.86222
_cell_volume       47.76279
_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 0.36832 0.36832 0.27742 1.00000
  Mn2 Mn 0.01289 0.01289 0.61612 1.00000
  Mn3 Mn 0.20037 0.20037 0.94266 1.00000
  C1 C 0.90266 0.90266 0.00247 1.00000
  C2 C 0.71262 0.71262 0.66994 1.00000
  C3 C 0.63648 0.63648 0.32473 1.00000
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