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Ho2B5Ru3

Alexandria ALEX

Alex-ID: agm002255014 · Space group: C2 (#5)

Basic Information

Formula
Ho2B5Ru3
Alex-ID
agm002255014
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
135.26
ų
Cell a
4.0187
Å
Cell b
5.5158
Å
Cell c
6.8574
Å
α angle
81.77
°
β angle
72.98
°
γ angle
68.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2B5Ru3
Ru
3.00 · 30.0%
B
5.00 · 50.0%
Ho
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.5194
eV/atom
Corrected total energy
-75.5657
eV
Raw total energy
-75.5657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_12_spg5

Decomposition

Ho(BRu)4 Ho2B6Ru Ho(BRu)2

Computed at

2018-10-05 19:57:17

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: agm002255014).

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 agm002255014
data_agm002255014
_cell_length_a     4.01868
_cell_length_b     5.51577
_cell_length_c     6.85736
_cell_angle_alpha  81.77469
_cell_angle_beta   72.97994
_cell_angle_gamma  68.65744
_cell_volume       135.26236
_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
  Ru1 Ru 0.02195 0.00012 0.99975 1.00000
  Ru2 Ru 0.61459 0.85711 0.39985 1.00000
  Ru3 Ru 0.87173 0.14283 0.60005 1.00000
  B1 B 0.73043 0.49997 0.49996 1.00000
  B2 B 0.51535 0.10028 0.89168 1.00000
  B3 B 0.50688 0.89961 0.10830 1.00000
  B4 B 0.09298 0.97694 0.30766 1.00000
  B5 B 0.37784 0.02318 0.69224 1.00000
  Ho1 Ho 0.38791 0.41879 0.24038 1.00000
  Ho2 Ho 0.04674 0.58109 0.76012 1.00000
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