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MnC2

Alexandria ALEX

Alex-ID: agm005509035 · Space group: Pnma (#62)

Basic Information

Formula
MnC2
Alex-ID
agm005509035
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
86.74
ų
Cell a
2.5336
Å
Cell b
4.5521
Å
Cell c
7.5208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnC2
C
8.00 · 66.7%
Mn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.8555
eV/atom
Formation energy
0.8207
eV/atom
Corrected total energy
-100.6209
eV
Raw total energy
-100.6209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.0097
Total magnetisation
-0.0186
μB

Additional Information

Prototype ID

AB2_137_spg62

Decomposition

Mn23C6 C

Computed at

2023-03-26 17:43:08

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: agm005509035).

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 agm005509035
data_agm005509035
_cell_length_a     2.53362
_cell_length_b     4.55211
_cell_length_c     7.52083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       86.73996
_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
  C1 C 0.25000 0.14458 0.86008 1.00000
  C2 C 0.75000 0.35542 0.36008 1.00000
  C3 C 0.25000 0.64458 0.63992 1.00000
  C4 C 0.75000 0.85542 0.13992 1.00000
  C5 C 0.25000 0.19261 0.41178 1.00000
  C6 C 0.75000 0.30739 0.91178 1.00000
  C7 C 0.25000 0.69261 0.08822 1.00000
  C8 C 0.75000 0.80739 0.58822 1.00000
  Mn1 Mn 0.25000 0.74291 0.35743 1.00000
  Mn2 Mn 0.75000 0.75709 0.85743 1.00000
  Mn3 Mn 0.25000 0.24291 0.14257 1.00000
  Mn4 Mn 0.75000 0.25709 0.64257 1.00000
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