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Ho4Si2Sb

Alexandria ALEX

Alex-ID: agm003458071 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ho4Si2Sb
Alex-ID
agm003458071
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
396.09
ų
Cell a
8.0132
Å
Cell b
8.0132
Å
Cell c
8.0132
Å
α angle
109.53
°
β angle
109.55
°
γ angle
109.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Si2Sb
Ho
8.00 · 57.1%
Si
4.00 · 28.6%
Sb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2302
eV/atom
Formation energy
-0.6159
eV/atom
Corrected total energy
-75.1880
eV
Raw total energy
-75.1880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1664
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C4_191_spg122

Decomposition

Ho5(SiSb)2 Ho5Si3 HoSi

Computed at

2022-02-19 20:17:11.993472

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: agm003458071).

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 agm003458071
data_agm003458071
_cell_length_a     8.01318
_cell_length_b     8.01319
_cell_length_c     8.01317
_cell_angle_alpha  109.53184
_cell_angle_beta   109.54773
_cell_angle_gamma  109.33431
_cell_volume       396.08656
_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 0.91627 0.23547 0.31922 1.00000
  Ho2 Ho 0.33375 0.51455 0.18079 1.00000
  Ho3 Ho 0.91625 0.59705 0.68078 1.00000
  Ho4 Ho 0.76458 0.08379 0.68081 1.00000
  Ho5 Ho 0.40298 0.08377 0.31919 1.00000
  Ho6 Ho 0.33375 0.15295 0.81920 1.00000
  Ho7 Ho 0.48542 0.66621 0.81919 1.00000
  Ho8 Ho 0.84702 0.66622 0.18080 1.00000
  Si1 Si 0.62499 0.37500 0.74999 1.00000
  Si2 Si 0.62501 0.87500 0.25001 1.00000
  Si3 Si 0.62500 0.37499 0.24999 1.00000
  Si4 Si 0.12500 0.37501 0.75001 1.00000
  Sb1 Sb 0.25010 0.75010 0.50000 1.00000
  Sb2 Sb 0.99989 0.99989 0.00000 1.00000
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