Navigation

HEAS Data Platform · Materials Science Database

Ho3IrRu2

Alexandria ALEX

Alex-ID: agm019256337 · Space group: Cmmm (#65)

Basic Information

Formula
Ho3IrRu2
Alex-ID
agm019256337
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
233.69
ų
Cell a
7.5940
Å
Cell b
7.5940
Å
Cell c
6.7495
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3IrRu2
Ho
6.00 · 50.0%
Ir
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.5466
eV/atom
Corrected total energy
-88.8563
eV
Raw total energy
-88.8562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
6.3700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

Ho4Ru3 Ho5Ir3 HoRu2

Computed at

2025-04-15 08:38:10

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: agm019256337).

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 agm019256337
data_agm019256337
_cell_length_a     7.59402
_cell_length_b     7.59402
_cell_length_c     6.74945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10235
_cell_volume       233.69178
_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 0.33413 0.66587 0.74817 1.00000
  Ho2 Ho 0.00000 0.00000 0.25191 1.00000
  Ho3 Ho 0.66587 0.33413 0.25183 1.00000
  Ho4 Ho 0.33413 0.66587 0.25183 1.00000
  Ho5 Ho 0.66587 0.33413 0.74817 1.00000
  Ho6 Ho 0.00000 0.00000 0.74809 1.00000
  Ir1 Ir 0.83413 0.16587 0.00000 1.00000
  Ir2 Ir 0.16587 0.83413 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.83278 0.16722 0.50000 1.00000
  Ru4 Ru 0.16722 0.83278 0.50000 1.00000
Get direct link