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Y8HoBi6

Alexandria ALEX

Alex-ID: agm072290754 · Space group: R-3 (#148)

Basic Information

Formula
Y8HoBi6
Alex-ID
agm072290754
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
459.18
ų
Cell a
8.2106
Å
Cell b
8.2106
Å
Cell c
8.2106
Å
α angle
68.18
°
β angle
68.18
°
γ angle
68.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8HoBi6
Y
8.00 · 53.3%
Ho
1.00 · 6.7%
Bi
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.6937
eV/atom
Corrected total energy
-89.9749
eV
Raw total energy
-89.9749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8220
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_63_spg148

Decomposition

Y3Ho2Bi3 Y3HoBi4 Y5Bi3

Computed at

2024-10-08 12:19:33.162387

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: agm072290754).

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 agm072290754
data_agm072290754
_cell_length_a     8.21058
_cell_length_b     8.21058
_cell_length_c     8.21058
_cell_angle_alpha  68.17840
_cell_angle_beta   68.17840
_cell_angle_gamma  68.17840
_cell_volume       459.17633
_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
  Y1 Y 0.81764 0.81764 0.81764 1.00000
  Y2 Y 0.18236 0.18236 0.18236 1.00000
  Y3 Y 0.33541 0.58081 0.83287 1.00000
  Y4 Y 0.58081 0.83287 0.33541 1.00000
  Y5 Y 0.83287 0.33541 0.58081 1.00000
  Y6 Y 0.66459 0.41919 0.16713 1.00000
  Y7 Y 0.41919 0.16713 0.66459 1.00000
  Y8 Y 0.16713 0.66459 0.41919 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.96877 0.59208 0.18706 1.00000
  Bi2 Bi 0.59208 0.18706 0.96877 1.00000
  Bi3 Bi 0.18706 0.96877 0.59208 1.00000
  Bi4 Bi 0.03123 0.40792 0.81294 1.00000
  Bi5 Bi 0.40792 0.81294 0.03123 1.00000
  Bi6 Bi 0.81294 0.03123 0.40792 1.00000
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