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Ho5Bi2Ru

Alexandria ALEX

Alex-ID: agm040802234 · Space group: Pbam (#55)

Basic Information

Formula
Ho5Bi2Ru
Alex-ID
agm040802234
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
450.57
ų
Cell a
4.4779
Å
Cell b
8.0800
Å
Cell c
12.4529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Bi2Ru
Ho
10.00 · 62.5%
Bi
4.00 · 25.0%
Ru
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.5990
eV/atom
Corrected total energy
-89.4443
eV
Raw total energy
-89.4443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1893_spg55

Decomposition

Ho5Bi2Ru

Computed at

2024-10-15 17:41:12.428040

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: agm040802234).

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 agm040802234
data_agm040802234
_cell_length_a     4.47793
_cell_length_b     8.08000
_cell_length_c     12.45292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       450.56769
_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 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.85952 0.69144 1.00000
  Ho4 Ho 0.00000 0.14048 0.30856 1.00000
  Ho5 Ho 0.00000 0.64048 0.19144 1.00000
  Ho6 Ho 0.00000 0.35952 0.80856 1.00000
  Ho7 Ho 0.50000 0.68055 0.93531 1.00000
  Ho8 Ho 0.50000 0.31945 0.06469 1.00000
  Ho9 Ho 0.50000 0.81945 0.43531 1.00000
  Ho10 Ho 0.50000 0.18055 0.56469 1.00000
  Bi1 Bi 0.50000 0.56562 0.67572 1.00000
  Bi2 Bi 0.50000 0.43438 0.32428 1.00000
  Bi3 Bi 0.50000 0.93438 0.17572 1.00000
  Bi4 Bi 0.50000 0.06562 0.82428 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
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