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Ho6BiSb5

Alexandria ALEX

Alex-ID: agm036780762 · Space group: C2/m (#12)

Basic Information

Formula
Ho6BiSb5
Alex-ID
agm036780762
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.81
ų
Cell a
9.7921
Å
Cell b
9.7921
Å
Cell c
8.7662
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6BiSb5
Ho
6.00 · 50.0%
Bi
1.00 · 8.3%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.0670
eV/atom
Corrected total energy
-64.7685
eV
Raw total energy
-64.7685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
1.5649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Ho4BiSb3 HoSb

Computed at

2025-01-21 20:22:32

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: agm036780762).

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 agm036780762
data_agm036780762
_cell_length_a     9.79207
_cell_length_b     9.79207
_cell_length_c     8.76620
_cell_angle_alpha  77.07492
_cell_angle_beta   102.92508
_cell_angle_gamma  154.14193
_cell_volume       356.81328
_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 0.66878 0.33122 0.58493 1.00000
  Ho2 Ho 0.33292 0.66708 0.91640 1.00000
  Ho3 Ho 0.33122 0.66878 0.41507 1.00000
  Ho4 Ho 0.99964 0.00036 0.24535 1.00000
  Ho5 Ho 0.00036 0.99964 0.75465 1.00000
  Ho6 Ho 0.66708 0.33292 0.08360 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.16596 0.83404 0.33315 1.00000
  Sb3 Sb 0.83404 0.16596 0.66685 1.00000
  Sb4 Sb 0.16674 0.83326 0.83379 1.00000
  Sb5 Sb 0.83326 0.16674 0.16621 1.00000
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