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Ho3NbRu4

Alexandria ALEX

Alex-ID: agm017333885 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho3NbRu4
Alex-ID
agm017333885
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.38
ų
Cell a
7.4807
Å
Cell b
7.4807
Å
Cell c
7.4807
Å
α angle
143.48
°
β angle
143.48
°
γ angle
52.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3NbRu4
Ho
3.00 · 37.5%
Nb
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.3696
eV/atom
Corrected total energy
-63.8656
eV
Raw total energy
-63.8656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
3.2742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Ho2NbRu3 Ho4Ru3 HoRu2

Computed at

2024-12-11 02:48:48

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: agm017333885).

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 agm017333885
data_agm017333885
_cell_length_a     7.48072
_cell_length_b     7.48072
_cell_length_c     7.48072
_cell_angle_alpha  143.47888
_cell_angle_beta   143.47888
_cell_angle_gamma  52.60726
_cell_volume       147.38357
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.24875 0.24875 0.00000 1.00000
  Ho3 Ho 0.75125 0.75125 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.38322 0.88322 0.50000 1.00000
  Ru2 Ru 0.61678 0.11678 0.50000 1.00000
  Ru3 Ru 0.11678 0.61678 0.50000 1.00000
  Ru4 Ru 0.88322 0.38322 0.50000 1.00000
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