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HoSi3

Alexandria ALEX

Alex-ID: agm005228648 · Space group: I4/mmm (#139)

Basic Information

Formula
HoSi3
Alex-ID
agm005228648
Elements
2
Sites
16
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
278.54
ų
Cell a
7.4066
Å
Cell b
7.4066
Å
Cell c
7.4066
Å
α angle
121.91
°
β angle
121.91
°
γ angle
86.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSi3
Ho
4.00 · 25.0%
Si
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-0.3518
eV/atom
Corrected total energy
-89.0194
eV
Raw total energy
-89.0194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
4.8371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_254_spg139

Decomposition

Ho10Si17 Si

Computed at

2023-05-07 10:31:30.565218

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: agm005228648).

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 agm005228648
data_agm005228648
_cell_length_a     7.40663
_cell_length_b     7.40663
_cell_length_c     7.40663
_cell_angle_alpha  121.90575
_cell_angle_beta   121.90575
_cell_angle_gamma  86.72966
_cell_volume       278.53766
_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 0.82875 0.82875 0.00000 1.00000
  Ho2 Ho 0.17125 0.17125 0.00000 1.00000
  Ho3 Ho 0.75000 0.25000 0.50000 1.00000
  Ho4 Ho 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.00000 0.67274 0.67274 1.00000
  Si2 Si 0.00000 0.32726 0.32726 1.00000
  Si3 Si 0.67274 0.00000 0.67274 1.00000
  Si4 Si 0.32726 0.00000 0.32726 1.00000
  Si5 Si 0.20027 0.57348 0.00000 1.00000
  Si6 Si 0.57348 0.20027 0.00000 1.00000
  Si7 Si 0.57348 0.57348 0.37321 1.00000
  Si8 Si 0.20027 0.20027 0.62679 1.00000
  Si9 Si 0.79973 0.42652 0.00000 1.00000
  Si10 Si 0.42652 0.79973 0.00000 1.00000
  Si11 Si 0.42652 0.42652 0.62679 1.00000
  Si12 Si 0.79973 0.79973 0.37321 1.00000
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