Navigation

HEAS Data Platform · Materials Science Database

HoFeSi2Ru

Alexandria ALEX

Alex-ID: agm005018416 · Space group: I-4m2 (#119)

Basic Information

Formula
HoFeSi2Ru
Alex-ID
agm005018416
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
78.90
ų
Cell a
4.0559
Å
Cell b
4.0559
Å
Cell c
5.5886
Å
α angle
111.28
°
β angle
111.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoFeSi2Ru
Ho
1.00 · 20.0%
Fe
1.00 · 20.0%
Si
2.00 · 40.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.7733
eV/atom
Corrected total energy
-37.0298
eV
Raw total energy
-37.0298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8100
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

Ho(FeSi)2 Ho(SiRu)2

Computed at

2022-07-05 03:20:33.176351

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: agm005018416).

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 agm005018416
data_agm005018416
_cell_length_a     4.05586
_cell_length_b     4.05586
_cell_length_c     5.58859
_cell_angle_alpha  111.27652
_cell_angle_beta   111.27652
_cell_angle_gamma  90.00000
_cell_volume       78.90397
_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 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.63030 0.63030 0.26060 1.00000
  Si2 Si 0.36970 0.36970 0.73940 1.00000
  Ru1 Ru 0.75000 0.25000 0.50000 1.00000
Get direct link