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Mn5C3

Alexandria ALEX

Alex-ID: agm005490299 · Space group: P4/mmm (#123)

Basic Information

Formula
Mn5C3
Alex-ID
agm005490299
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
68.94
ų
Cell a
2.5200
Å
Cell b
2.5200
Å
Cell c
10.8554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5C3
Mn
5.00 · 62.5%
C
3.00 · 37.5%

Energy & Stability

Energy above hull
0.4440
eV/atom
Formation energy
0.3787
eV/atom
Corrected total energy
-70.4899
eV
Raw total energy
-70.4899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.8956
Total magnetisation
1.8355
μB

Additional Information

Prototype ID

A3B5_5_spg123

Decomposition

Mn23C6 C

Computed at

2023-03-18 10:14:13.998861

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: agm005490299).

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 agm005490299
data_agm005490299
_cell_length_a     2.52002
_cell_length_b     2.52002
_cell_length_c     10.85540
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       68.93727
_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 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.22256 1.00000
  Mn3 Mn 0.00000 0.00000 0.77744 1.00000
  Mn4 Mn 0.50000 0.50000 0.39514 1.00000
  Mn5 Mn 0.50000 0.50000 0.60486 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  C2 C 0.50000 0.50000 0.13951 1.00000
  C3 C 0.50000 0.50000 0.86049 1.00000
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