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Ho(Fe2Si)2

Alexandria ALEX

Alex-ID: agm024658428 · Space group: R-3m (#166)

Basic Information

Formula
Ho(Fe2Si)2
Alex-ID
agm024658428
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
100.47
ų
Cell a
7.6492
Å
Cell b
7.6492
Å
Cell c
7.6492
Å
α angle
30.22
°
β angle
30.22
°
γ angle
30.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(Fe2Si)2
Ho
1.00 · 14.3%
Fe
4.00 · 57.1%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-0.4644
eV/atom
Corrected total energy
-52.5258
eV
Raw total energy
-52.5258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9146
Total magnetisation
7.9211
μB

Additional Information

Prototype ID

AB2C4_564_spg166

Decomposition

Ho(FeSi)2 Fe

Computed at

2025-05-22 20:43:38

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: agm024658428).

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 agm024658428
data_agm024658428
_cell_length_a     7.64923
_cell_length_b     7.64923
_cell_length_c     7.64923
_cell_angle_alpha  30.22103
_cell_angle_beta   30.22103
_cell_angle_gamma  30.22103
_cell_volume       100.47112
_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
  Fe1 Fe 0.85899 0.85899 0.85899 1.00000
  Fe2 Fe 0.14101 0.14101 0.14101 1.00000
  Fe3 Fe 0.44285 0.44285 0.44285 1.00000
  Fe4 Fe 0.55715 0.55715 0.55715 1.00000
  Si1 Si 0.24941 0.24941 0.24941 1.00000
  Si2 Si 0.75059 0.75059 0.75059 1.00000
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