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Ho3URu3

Alexandria ALEX

Alex-ID: agm005890518 · Space group: C2/m (#12)

Basic Information

Formula
Ho3URu3
Alex-ID
agm005890518
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.07
ų
Cell a
6.7413
Å
Cell b
6.7599
Å
Cell c
6.7600
Å
α angle
82.12
°
β angle
90.92
°
γ angle
90.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3URu3
Ho
6.00 · 42.9%
U
2.00 · 14.3%
Ru
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
-0.3083
eV/atom
Corrected total energy
-110.0185
eV
Raw total energy
-110.0185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
18.3716
Total magnetisation
3.0842
μB

Additional Information

Prototype ID

AB3C3_373_spg65

Decomposition

Ho2URu3 Ho5Ru2 U

Computed at

2023-08-06 15:27:04.974304

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: agm005890518).

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 agm005890518
data_agm005890518
_cell_length_a     6.74125
_cell_length_b     6.75989
_cell_length_c     6.75995
_cell_angle_alpha  82.12187
_cell_angle_beta   90.92419
_cell_angle_gamma  90.92222
_cell_volume       305.07475
_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 0.50451 0.23520 0.23521 1.00000
  Ho2 Ho 0.49998 0.26566 0.73435 1.00000
  Ho3 Ho 0.50002 0.73434 0.26565 1.00000
  Ho4 Ho 0.99998 0.28194 0.71806 1.00000
  Ho5 Ho 0.00002 0.71806 0.28194 1.00000
  Ho6 Ho 0.49549 0.76480 0.76479 1.00000
  U1 U 0.00596 0.23133 0.23133 1.00000
  U2 U 0.99404 0.76867 0.76867 1.00000
  Ru1 Ru 0.76307 0.00154 0.00155 1.00000
  Ru2 Ru 0.22037 0.49990 0.00245 1.00000
  Ru3 Ru 0.22036 0.00247 0.49991 1.00000
  Ru4 Ru 0.77963 0.50010 0.99755 1.00000
  Ru5 Ru 0.77964 0.99753 0.50009 1.00000
  Ru6 Ru 0.23693 0.99846 0.99845 1.00000
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