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Y2Ho3Ru4

Alexandria ALEX

Alex-ID: agm029310841 · Space group: C2/m (#12)

Basic Information

Formula
Y2Ho3Ru4
Alex-ID
agm029310841
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.47
ų
Cell a
7.5210
Å
Cell b
7.5210
Å
Cell c
5.9375
Å
α angle
75.14
°
β angle
75.14
°
γ angle
36.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho3Ru4
Y
2.00 · 22.2%
Ho
3.00 · 33.3%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.2951
eV/atom
Corrected total energy
-66.4208
eV
Raw total energy
-66.4208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1807_spg2

Decomposition

Y2Ru Ho4Ru3 YRu2

Computed at

2024-09-13 12:38:45.694622

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: agm029310841).

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 agm029310841
data_agm029310841
_cell_length_a     7.52103
_cell_length_b     7.52103
_cell_length_c     5.93752
_cell_angle_alpha  75.14449
_cell_angle_beta   75.14449
_cell_angle_gamma  36.96989
_cell_volume       194.46520
_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
  Y1 Y 0.39975 0.39975 0.40204 1.00000
  Y2 Y 0.60025 0.60025 0.59796 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.80076 0.80076 0.80048 1.00000
  Ho3 Ho 0.19924 0.19924 0.19952 1.00000
  Ru1 Ru 0.20332 0.20332 0.69845 1.00000
  Ru2 Ru 0.79668 0.79668 0.30155 1.00000
  Ru3 Ru 0.60090 0.60090 0.08300 1.00000
  Ru4 Ru 0.39910 0.39910 0.91700 1.00000
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