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HoSi2PdRu

Alexandria ALEX

Alex-ID: agm005018269 · Space group: I-4m2 (#119)

Basic Information

Formula
HoSi2PdRu
Alex-ID
agm005018269
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
83.34
ų
Cell a
4.0733
Å
Cell b
4.0733
Å
Cell c
5.7900
Å
α angle
110.59
°
β angle
110.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSi2PdRu
Ho
1.00 · 20.0%
Si
2.00 · 40.0%
Pd
1.00 · 20.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.9072
eV/atom
Corrected total energy
-34.4293
eV
Raw total energy
-34.4293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Ho(SiRu)2 Ho(SiPd)2

Computed at

2022-08-04 18:11:41.588428

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: agm005018269).

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 agm005018269
data_agm005018269
_cell_length_a     4.07327
_cell_length_b     4.07327
_cell_length_c     5.78997
_cell_angle_alpha  110.59454
_cell_angle_beta   110.59454
_cell_angle_gamma  90.00000
_cell_volume       83.33504
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.61999 0.61999 0.23998 1.00000
  Si2 Si 0.38001 0.38001 0.76002 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
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