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Mn5C

Alexandria ALEX

Alex-ID: agm005446537 · Space group: Cmmm (#65)

Basic Information

Formula
Mn5C
Alex-ID
agm005446537
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
60.61
ų
Cell a
5.0799
Å
Cell b
5.0799
Å
Cell c
3.5732
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5C
Mn
5.00 · 83.3%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5143
eV/atom
Formation energy
0.4475
eV/atom
Corrected total energy
-52.3864
eV
Raw total energy
-52.3864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.7605
Total magnetisation
2.2874
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

Mn23C6 Mn

Computed at

2023-03-19 07:46:27.185020

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: agm005446537).

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 agm005446537
data_agm005446537
_cell_length_a     5.07990
_cell_length_b     5.07990
_cell_length_c     3.57318
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.90750
_cell_volume       60.60580
_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 0.33873 0.66127 0.50000 1.00000
  Mn2 Mn 0.15907 0.84093 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.84093 0.15907 0.00000 1.00000
  Mn5 Mn 0.66127 0.33873 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
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