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Ho(Mn2C)6

Alexandria ALEX

Alex-ID: agm003685656 · Space group: R-3m (#166)

Basic Information

Formula
Ho(Mn2C)6
Alex-ID
agm003685656
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.26
ų
Cell a
5.9143
Å
Cell b
5.9143
Å
Cell c
5.9143
Å
α angle
103.21
°
β angle
103.21
°
γ angle
103.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Mn2C)6
Ho
1.00 · 5.3%
Mn
12.00 · 63.2%
C
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-0.0656
eV/atom
Corrected total energy
-171.2030
eV
Raw total energy
-171.2030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5013
Total magnetisation
9.6979
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

Ho(MnC)2 Mn23C6 C

Computed at

2022-04-11 21:04:21.436093

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: agm003685656).

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 agm003685656
data_agm003685656
_cell_length_a     5.91429
_cell_length_b     5.91429
_cell_length_c     5.91429
_cell_angle_alpha  103.21216
_cell_angle_beta   103.21216
_cell_angle_gamma  103.21216
_cell_volume       187.26490
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.86679 0.13321 0.50000 1.00000
  Mn2 Mn 0.81084 0.53989 0.53989 1.00000
  Mn3 Mn 0.53989 0.53989 0.81084 1.00000
  Mn4 Mn 0.46011 0.18916 0.46011 1.00000
  Mn5 Mn 0.46011 0.46011 0.18916 1.00000
  Mn6 Mn 0.18916 0.46011 0.46011 1.00000
  Mn7 Mn 0.13321 0.50000 0.86679 1.00000
  Mn8 Mn 0.50000 0.86679 0.13321 1.00000
  Mn9 Mn 0.13321 0.86679 0.50000 1.00000
  Mn10 Mn 0.86679 0.50000 0.13321 1.00000
  Mn11 Mn 0.50000 0.13321 0.86679 1.00000
  Mn12 Mn 0.53989 0.81084 0.53989 1.00000
  C1 C 0.67173 0.22811 0.22811 1.00000
  C2 C 0.22811 0.22811 0.67173 1.00000
  C3 C 0.22811 0.67173 0.22811 1.00000
  C4 C 0.77189 0.77189 0.32827 1.00000
  C5 C 0.32827 0.77189 0.77189 1.00000
  C6 C 0.77189 0.32827 0.77189 1.00000
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