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Ho4IrRu

Alexandria ALEX

Alex-ID: agm005802645 · Space group: C2/c (#15)

Basic Information

Formula
Ho4IrRu
Alex-ID
agm005802645
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
296.80
ų
Cell a
6.2917
Å
Cell b
7.4480
Å
Cell c
7.8185
Å
α angle
114.18
°
β angle
108.87
°
γ angle
99.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4IrRu
Ho
8.00 · 66.7%
Ir
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.5702
eV/atom
Corrected total energy
-79.7448
eV
Raw total energy
-79.7448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
8.4136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1313_spg15

Decomposition

Ho2Ru Ho5Ru2 Ho5Ir3

Computed at

2023-07-31 04:55:19.807139

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: agm005802645).

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 agm005802645
data_agm005802645
_cell_length_a     6.29168
_cell_length_b     7.44801
_cell_length_c     7.81853
_cell_angle_alpha  114.17724
_cell_angle_beta   108.86541
_cell_angle_gamma  99.54850
_cell_volume       296.80296
_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 0.00722 0.24189 0.87467 1.00000
  Ho2 Ho 0.79001 0.69328 0.64686 1.00000
  Ho3 Ho 0.36745 0.63278 0.87467 1.00000
  Ho4 Ho 0.35684 0.95357 0.64686 1.00000
  Ho5 Ho 0.64316 0.04643 0.35314 1.00000
  Ho6 Ho 0.63255 0.36722 0.12533 1.00000
  Ho7 Ho 0.20999 0.30672 0.35314 1.00000
  Ho8 Ho 0.99278 0.75811 0.12533 1.00000
  Ir1 Ir 0.38502 0.63502 0.27004 1.00000
  Ir2 Ir 0.61498 0.36498 0.72996 1.00000
  Ru1 Ru 0.25009 0.00009 0.00019 1.00000
  Ru2 Ru 0.74991 0.99991 0.99981 1.00000
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