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Mn6H2C

Alexandria ALEX

Alex-ID: agm005732014 · Space group: C2/m (#12)

Basic Information

Formula
Mn6H2C
Alex-ID
agm005732014
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
85.19
ų
Cell a
2.6643
Å
Cell b
5.2005
Å
Cell c
6.4122
Å
α angle
82.95
°
β angle
90.00
°
γ angle
104.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6H2C
Mn
6.00 · 66.7%
H
2.00 · 22.2%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2834
eV/atom
Formation energy
0.1568
eV/atom
Corrected total energy
-69.3098
eV
Raw total energy
-69.3098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
8.7482
Total magnetisation
5.4291
μB

Additional Information

Prototype ID

AB2C6_861_spg12

Decomposition

H4C Mn Mn23C6

Computed at

2023-07-07 07:15:31.328126

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: agm005732014).

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 agm005732014
data_agm005732014
_cell_length_a     2.66426
_cell_length_b     5.20051
_cell_length_c     6.41219
_cell_angle_alpha  82.95067
_cell_angle_beta   89.99903
_cell_angle_gamma  104.84135
_cell_volume       85.18509
_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 0.96628 0.93258 0.81144 1.00000
  Mn2 Mn 0.78782 0.57565 0.18278 1.00000
  Mn3 Mn 0.21218 0.42435 0.81722 1.00000
  Mn4 Mn 0.63287 0.26574 0.51837 1.00000
  Mn5 Mn 0.36713 0.73426 0.48163 1.00000
  Mn6 Mn 0.03372 0.06742 0.18856 1.00000
  H1 H 0.80104 0.60207 0.90866 1.00000
  H2 H 0.19896 0.39793 0.09134 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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