Navigation

HEAS Data Platform · Materials Science Database

Ho5In2PdRu2

Alexandria ALEX

Alex-ID: agm005134908 · Space group: P4/mbm (#127)

Basic Information

Formula
Ho5In2PdRu2
Alex-ID
agm005134908
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
477.65
ų
Cell a
3.5068
Å
Cell b
11.6707
Å
Cell c
11.6707
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5In2PdRu2
Ho
10.00 · 50.0%
In
4.00 · 20.0%
Pd
2.00 · 10.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.4541
eV/atom
Corrected total energy
-113.4354
eV
Raw total energy
-113.4354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Ho2InRu Ho5(In2Pd)2 Ho2PdRu Ho5Ru2

Computed at

2022-07-15 03:16:38.152464

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: agm005134908).

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 agm005134908
data_agm005134908
_cell_length_a     3.50682
_cell_length_b     11.67071
_cell_length_c     11.67071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       477.64787
_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 0.50000 0.20020 0.06654 1.00000
  Ho2 Ho 0.50000 0.79980 0.93346 1.00000
  Ho3 Ho 0.50000 0.06654 0.79980 1.00000
  Ho4 Ho 0.50000 0.70020 0.43346 1.00000
  Ho5 Ho 0.50000 0.93346 0.20020 1.00000
  Ho6 Ho 0.50000 0.29980 0.56654 1.00000
  Ho7 Ho 0.50000 0.56654 0.70020 1.00000
  Ho8 Ho 0.50000 0.43346 0.29980 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.68049 0.18049 1.00000
  In2 In 0.00000 0.31951 0.81951 1.00000
  In3 In 0.00000 0.18049 0.31951 1.00000
  In4 In 0.00000 0.81951 0.68049 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.13582 0.63582 1.00000
  Ru2 Ru 0.00000 0.86418 0.36418 1.00000
  Ru3 Ru 0.00000 0.63582 0.86418 1.00000
  Ru4 Ru 0.00000 0.36418 0.13582 1.00000
Get direct link