Navigation

HEAS Data Platform · Materials Science Database

Ho8ThBi6

Alexandria ALEX

Alex-ID: agm072996641 · Space group: R-3 (#148)

Basic Information

Formula
Ho8ThBi6
Alex-ID
agm072996641
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
463.87
ų
Cell a
8.2490
Å
Cell b
8.2490
Å
Cell c
8.2490
Å
α angle
67.95
°
β angle
67.95
°
γ angle
67.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8ThBi6
Ho
8.00 · 53.3%
Th
1.00 · 6.7%
Bi
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-0.5925
eV/atom
Corrected total energy
-76.2234
eV
Raw total energy
-76.2234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
15.3506
Total magnetisation
0.4041
μB

Additional Information

Prototype ID

AB6C8_63_spg148

Decomposition

Ho5Bi3 Th HoBi

Computed at

2024-10-06 12:33:52.640282

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: agm072996641).

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 agm072996641
data_agm072996641
_cell_length_a     8.24902
_cell_length_b     8.24902
_cell_length_c     8.24902
_cell_angle_alpha  67.94689
_cell_angle_beta   67.94689
_cell_angle_gamma  67.94689
_cell_volume       463.87097
_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 0.82624 0.82624 0.82624 1.00000
  Ho2 Ho 0.17376 0.17376 0.17376 1.00000
  Ho3 Ho 0.32434 0.58664 0.83299 1.00000
  Ho4 Ho 0.58664 0.83299 0.32434 1.00000
  Ho5 Ho 0.83299 0.32434 0.58664 1.00000
  Ho6 Ho 0.67566 0.41336 0.16701 1.00000
  Ho7 Ho 0.41336 0.16701 0.67566 1.00000
  Ho8 Ho 0.16701 0.67566 0.41336 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.97500 0.57692 0.19839 1.00000
  Bi2 Bi 0.57692 0.19839 0.97500 1.00000
  Bi3 Bi 0.19839 0.97500 0.57692 1.00000
  Bi4 Bi 0.02500 0.42308 0.80161 1.00000
  Bi5 Bi 0.42308 0.80161 0.02500 1.00000
  Bi6 Bi 0.80161 0.02500 0.42308 1.00000
Get direct link