Navigation

HEAS Data Platform · Materials Science Database

Ho6SiSb3

Alexandria ALEX

Alex-ID: agm003579693 · Space group: P2_1/c (#14)

Basic Information

Formula
Ho6SiSb3
Alex-ID
agm003579693
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
575.72
ų
Cell a
7.0005
Å
Cell b
8.1616
Å
Cell c
10.0770
Å
α angle
90.00
°
β angle
89.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6SiSb3
Ho
12.00 · 60.0%
Si
2.00 · 10.0%
Sb
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1519
eV/atom
Formation energy
-0.7461
eV/atom
Corrected total energy
-105.4453
eV
Raw total energy
-105.4453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Ho5(SiSb)2 Ho5Sb3 Ho5Si3

Computed at

2022-04-01 21:06:33.522227

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: agm003579693).

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 agm003579693
data_agm003579693
_cell_length_a     7.00047
_cell_length_b     8.16158
_cell_length_c     10.07700
_cell_angle_alpha  90.00000
_cell_angle_beta   89.46911
_cell_angle_gamma  90.00000
_cell_volume       575.72347
_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 0.66116 0.16616 0.94149 1.00000
  Ho2 Ho 0.64133 0.18844 0.55982 1.00000
  Ho3 Ho 0.68491 0.43689 0.25929 1.00000
  Ho4 Ho 0.31509 0.56311 0.74071 1.00000
  Ho5 Ho 0.35867 0.81156 0.44018 1.00000
  Ho6 Ho 0.33884 0.83384 0.05851 1.00000
  Ho7 Ho 0.16116 0.33384 0.44149 1.00000
  Ho8 Ho 0.14133 0.31156 0.05982 1.00000
  Ho9 Ho 0.18491 0.06311 0.75929 1.00000
  Ho10 Ho 0.81509 0.93689 0.24071 1.00000
  Ho11 Ho 0.85867 0.68844 0.94018 1.00000
  Ho12 Ho 0.83884 0.66616 0.55851 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.56208 0.87922 0.74718 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.43792 0.12078 0.25282 1.00000
  Sb4 Sb 0.06208 0.62078 0.24718 1.00000
  Sb5 Sb 0.00000 0.00000 0.50000 1.00000
  Sb6 Sb 0.93792 0.37922 0.75282 1.00000
Get direct link