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Ho3(Fe2Si3)2

Alexandria ALEX

Alex-ID: agm008293176 · Space group: C2/m (#12)

Basic Information

Formula
Ho3(Fe2Si3)2
Alex-ID
agm008293176
Elements
3
Sites
26
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.96
ų
Cell a
12.1093
Å
Cell b
12.1093
Å
Cell c
8.8005
Å
α angle
85.67
°
β angle
85.67
°
γ angle
18.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(Fe2Si3)2
Ho
6.00 · 23.1%
Fe
8.00 · 30.8%
Si
12.00 · 46.2%

Energy & Stability

Energy above hull
0.2237
eV/atom
Formation energy
-0.4821
eV/atom
Corrected total energy
-172.7846
eV
Raw total energy
-172.7846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
19.1772
Total magnetisation
2.0907
μB

Additional Information

Prototype ID

A3B4C6_10_spg12

Decomposition

Ho2Fe3Si5 Ho(FeSi)2 HoSi

Computed at

2024-06-27 14:21:08.390328

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: agm008293176).

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 agm008293176
data_agm008293176
_cell_length_a     12.10934
_cell_length_b     12.10934
_cell_length_c     8.80048
_cell_angle_alpha  85.67369
_cell_angle_beta   85.67369
_cell_angle_gamma  18.90854
_cell_volume       416.96181
_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 0.18110 0.18110 0.49933 1.00000
  Ho2 Ho 0.81890 0.81890 0.50067 1.00000
  Ho3 Ho 0.49038 0.49038 0.80283 1.00000
  Ho4 Ho 0.50962 0.50962 0.19717 1.00000
  Ho5 Ho 0.64148 0.64148 0.94826 1.00000
  Ho6 Ho 0.35852 0.35852 0.05174 1.00000
  Fe1 Fe 0.41129 0.41129 0.57902 1.00000
  Fe2 Fe 0.58871 0.58871 0.42098 1.00000
  Fe3 Fe 0.24545 0.24545 0.81223 1.00000
  Fe4 Fe 0.75455 0.75455 0.18777 1.00000
  Fe5 Fe 0.06469 0.06469 0.66582 1.00000
  Fe6 Fe 0.93531 0.93531 0.33418 1.00000
  Fe7 Fe 0.88895 0.88895 0.80565 1.00000
  Fe8 Fe 0.11105 0.11105 0.19435 1.00000
  Si1 Si 0.04140 0.04140 0.40863 1.00000
  Si2 Si 0.95860 0.95860 0.59137 1.00000
  Si3 Si 0.21596 0.21596 0.07928 1.00000
  Si4 Si 0.78404 0.78404 0.92072 1.00000
  Si5 Si 0.27952 0.27952 0.29535 1.00000
  Si6 Si 0.72048 0.72048 0.70465 1.00000
  Si7 Si 0.33877 0.33877 0.74986 1.00000
  Si8 Si 0.66123 0.66123 0.25014 1.00000
  Si9 Si 0.60934 0.60934 0.65599 1.00000
  Si10 Si 0.39066 0.39066 0.34401 1.00000
  Si11 Si 0.05225 0.05225 0.96368 1.00000
  Si12 Si 0.94775 0.94775 0.03632 1.00000
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