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Ho2(Fe3Si2)3

Alexandria ALEX

Alex-ID: agm005654529 · Space group: P6/mmm (#191)

Basic Information

Formula
Ho2(Fe3Si2)3
Alex-ID
agm005654529
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
248.53
ų
Cell a
5.0533
Å
Cell b
5.0533
Å
Cell c
11.2380
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2(Fe3Si2)3
Ho
2.00 · 11.8%
Fe
9.00 · 52.9%
Si
6.00 · 35.3%

Energy & Stability

Energy above hull
0.2310
eV/atom
Formation energy
-0.3109
eV/atom
Corrected total energy
-123.1444
eV
Raw total energy
-123.1444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.0179
Total magnetisation
13.4873
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Fe3Si Ho(FeSi)2 FeSi

Computed at

2023-06-18 20:10:21.475873

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: agm005654529).

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 agm005654529
data_agm005654529
_cell_length_a     5.05331
_cell_length_b     5.05331
_cell_length_c     11.23803
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       248.52618
_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 0.67348 1.00000
  Ho2 Ho 0.00000 0.00000 0.32652 1.00000
  Fe1 Fe 0.50000 0.00000 0.83308 1.00000
  Fe2 Fe 0.00000 0.50000 0.83308 1.00000
  Fe3 Fe 0.50000 0.50000 0.83308 1.00000
  Fe4 Fe 0.50000 0.00000 0.16692 1.00000
  Fe5 Fe 0.00000 0.50000 0.16692 1.00000
  Fe6 Fe 0.50000 0.50000 0.16692 1.00000
  Fe7 Fe 0.50000 0.00000 0.50000 1.00000
  Fe8 Fe 0.00000 0.50000 0.50000 1.00000
  Fe9 Fe 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.33333 0.66667 0.00000 1.00000
  Si2 Si 0.66667 0.33333 0.00000 1.00000
  Si3 Si 0.33333 0.66667 0.66572 1.00000
  Si4 Si 0.66667 0.33333 0.66572 1.00000
  Si5 Si 0.66667 0.33333 0.33428 1.00000
  Si6 Si 0.33333 0.66667 0.33428 1.00000
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