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Ho2Mn14Fe3C2

Alexandria ALEX

Alex-ID: agm009133604 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ho2Mn14Fe3C2
Alex-ID
agm009133604
Elements
4
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.17
ų
Cell a
6.4095
Å
Cell b
6.4095
Å
Cell c
6.4460
Å
α angle
83.59
°
β angle
83.59
°
γ angle
83.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Mn14Fe3C2
Ho
2.00 · 9.5%
Mn
14.00 · 66.7%
Fe
3.00 · 14.3%
C
2.00 · 9.5%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.0789
eV/atom
Corrected total energy
-183.0243
eV
Raw total energy
-183.0242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
18.4972
Total magnetisation
8.7659
μB

Additional Information

Prototype ID

A2B2C3D14_0_spg12

Decomposition

Ho2Mn2C3 Ho(MnC)2 Ho5Fe19 Mn

Computed at

2024-05-11 00:39:07.560654

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: agm009133604).

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 agm009133604
data_agm009133604
_cell_length_a     6.40951
_cell_length_b     6.40951
_cell_length_c     6.44596
_cell_angle_alpha  83.58796
_cell_angle_beta   83.58796
_cell_angle_gamma  83.55099
_cell_volume       260.16889
_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 0.35050 0.35050 0.85019 1.00000
  Ho2 Ho 0.64950 0.64950 0.14981 1.00000
  Mn1 Mn 0.09686 0.09686 0.59608 1.00000
  Mn2 Mn 0.90314 0.90314 0.40392 1.00000
  Mn3 Mn 0.64877 0.64877 0.62809 1.00000
  Mn4 Mn 0.66230 0.14069 0.16089 1.00000
  Mn5 Mn 0.14069 0.66230 0.16089 1.00000
  Mn6 Mn 0.35123 0.35123 0.37191 1.00000
  Mn7 Mn 0.33770 0.85931 0.83911 1.00000
  Mn8 Mn 0.85931 0.33770 0.83911 1.00000
  Mn9 Mn 0.71999 0.28001 0.50000 1.00000
  Mn10 Mn 0.28144 0.00530 0.22119 1.00000
  Mn11 Mn 0.99470 0.71856 0.77881 1.00000
  Mn12 Mn 0.71856 0.99470 0.77881 1.00000
  Mn13 Mn 0.00530 0.28144 0.22119 1.00000
  Mn14 Mn 0.28001 0.71999 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.50000 1.00000
  C1 C 0.50000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
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