Navigation

HEAS Data Platform · Materials Science Database

Ho12(FeC3)5

Alexandria ALEX

Alex-ID: agm005580397 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ho12(FeC3)5
Alex-ID
agm005580397
Elements
3
Sites
32
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
469.45
ų
Cell a
5.0237
Å
Cell b
10.3877
Å
Cell c
10.3877
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12(FeC3)5
Ho
12.00 · 37.5%
Fe
5.00 · 15.6%
C
15.00 · 46.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3435
eV/atom
Corrected total energy
-246.6065
eV
Raw total energy
-246.6065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2108
Total magnetisation
3.0341
μB

Additional Information

Prototype ID

A5B12C15_0_spg189

Decomposition

Ho12(FeC3)5

Computed at

2023-06-08 13:17:35.622900

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: agm005580397).

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 agm005580397
data_agm005580397
_cell_length_a     5.02371
_cell_length_b     10.38769
_cell_length_c     10.38769
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       469.45392
_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 0.18428 0.73008 1.00000
  Ho2 Ho 0.00000 0.54580 0.81572 1.00000
  Ho3 Ho 0.00000 0.26992 0.45420 1.00000
  Ho4 Ho 0.00000 0.73008 0.18428 1.00000
  Ho5 Ho 0.00000 0.81572 0.54580 1.00000
  Ho6 Ho 0.00000 0.45420 0.26992 1.00000
  Ho7 Ho 0.50000 0.56533 0.56533 1.00000
  Ho8 Ho 0.50000 0.00000 0.43467 1.00000
  Ho9 Ho 0.50000 0.43467 0.00000 1.00000
  Ho10 Ho 0.50000 0.20773 0.20773 1.00000
  Ho11 Ho 0.50000 1.00000 0.79227 1.00000
  Ho12 Ho 0.50000 0.79227 0.00000 1.00000
  Fe1 Fe 0.00000 0.84440 0.84440 1.00000
  Fe2 Fe 0.00000 0.00000 0.15560 1.00000
  Fe3 Fe 0.00000 0.15560 0.00000 1.00000
  Fe4 Fe 0.50000 0.33333 0.66667 1.00000
  Fe5 Fe 0.50000 0.66667 0.33333 1.00000
  C1 C 0.50000 0.19110 0.71644 1.00000
  C2 C 0.50000 0.52534 0.80890 1.00000
  C3 C 0.50000 0.28356 0.47466 1.00000
  C4 C 0.50000 0.71644 0.19110 1.00000
  C5 C 0.50000 0.80890 0.52534 1.00000
  C6 C 0.50000 0.47466 0.28356 1.00000
  C7 C 0.00000 0.67500 0.67500 1.00000
  C8 C 0.00000 1.00000 0.32500 1.00000
  C9 C 0.00000 0.32500 0.00000 1.00000
  C10 C 0.00000 0.54566 0.54566 1.00000
  C11 C 0.00000 0.00000 0.45434 1.00000
  C12 C 0.00000 0.45434 1.00000 1.00000
  C13 C 0.00000 0.19887 0.19887 1.00000
  C14 C 0.00000 0.00000 0.80113 1.00000
  C15 C 0.00000 0.80113 1.00000 1.00000
Get direct link