Navigation

HEAS Data Platform · Materials Science Database

Ho8ZrBi6

Alexandria ALEX

Alex-ID: agm072494728 · Space group: R-3 (#148)

Basic Information

Formula
Ho8ZrBi6
Alex-ID
agm072494728
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
443.36
ų
Cell a
8.1126
Å
Cell b
8.1126
Å
Cell c
8.1126
Å
α angle
68.24
°
β angle
68.24
°
γ angle
68.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8ZrBi6
Ho
8.00 · 53.3%
Zr
1.00 · 6.7%
Bi
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-0.6031
eV/atom
Corrected total energy
-77.5093
eV
Raw total energy
-77.5093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
13.9403
Total magnetisation
0.7838
μB

Additional Information

Prototype ID

AB6C8_73_spg148

Decomposition

Ho5Bi3 Zr HoBi

Computed at

2024-10-08 16:02:04.282706

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: agm072494728).

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 agm072494728
data_agm072494728
_cell_length_a     8.11263
_cell_length_b     8.11263
_cell_length_c     8.11263
_cell_angle_alpha  68.23648
_cell_angle_beta   68.23648
_cell_angle_gamma  68.23648
_cell_volume       443.36157
_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 0.17567 0.17567 0.17567 1.00000
  Ho2 Ho 0.82433 0.82433 0.82433 1.00000
  Ho3 Ho 0.66923 0.16674 0.41903 1.00000
  Ho4 Ho 0.41903 0.66923 0.16674 1.00000
  Ho5 Ho 0.16674 0.41903 0.66923 1.00000
  Ho6 Ho 0.33077 0.83326 0.58097 1.00000
  Ho7 Ho 0.58097 0.33077 0.83326 1.00000
  Ho8 Ho 0.83326 0.58097 0.33077 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.02642 0.81029 0.40832 1.00000
  Bi2 Bi 0.40832 0.02642 0.81029 1.00000
  Bi3 Bi 0.81029 0.40832 0.02642 1.00000
  Bi4 Bi 0.97358 0.18971 0.59168 1.00000
  Bi5 Bi 0.59168 0.97358 0.18971 1.00000
  Bi6 Bi 0.18971 0.59168 0.97358 1.00000
Get direct link