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Ho3URu4

Alexandria ALEX

Alex-ID: agm013636655 · Space group: R-3m (#166)

Basic Information

Formula
Ho3URu4
Alex-ID
agm013636655
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
157.72
ų
Cell a
4.9125
Å
Cell b
4.9125
Å
Cell c
8.0476
Å
α angle
72.25
°
β angle
107.75
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3URu4
Ho
3.00 · 37.5%
U
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.4308
eV/atom
Corrected total energy
-65.5737
eV
Raw total energy
-65.5737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_447_spg12

Decomposition

Ho2URu3 Ho4Ru3 HoRu2

Computed at

2025-02-26 02:15:47

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: agm013636655).

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 agm013636655
data_agm013636655
_cell_length_a     4.91253
_cell_length_b     4.91253
_cell_length_c     8.04764
_cell_angle_alpha  72.25460
_cell_angle_beta   107.74540
_cell_angle_gamma  119.80611
_cell_volume       157.71795
_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 0.75218 0.24782 0.75723 1.00000
  Ho2 Ho 0.24782 0.75218 0.24277 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.10829 0.89171 0.82447 1.00000
  Ru2 Ru 0.62818 0.37182 0.38280 1.00000
  Ru3 Ru 0.89171 0.10829 0.17553 1.00000
  Ru4 Ru 0.37182 0.62818 0.61720 1.00000
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