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YHo5Pd2

Alexandria ALEX

Alex-ID: agm006016969 · Space group: Cmcm (#63)

Basic Information

Formula
YHo5Pd2
Alex-ID
agm006016969
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
441.38
ų
Cell a
3.7602
Å
Cell b
6.7730
Å
Cell c
18.0399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo5Pd2
Y
2.00 · 12.5%
Ho
10.00 · 62.5%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-0.3801
eV/atom
Corrected total energy
-85.5643
eV
Raw total energy
-85.5643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
18.0147
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB2C5_488_spg63

Decomposition

YHo2Pd Ho3Pd

Computed at

2023-09-06 03:19:12

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: agm006016969).

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 agm006016969
data_agm006016969
_cell_length_a     3.76019
_cell_length_b     6.77303
_cell_length_c     18.03986
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.11614
_cell_volume       441.38195
_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 0.67224 0.34448 0.75000 1.00000
  Y2 Y 0.32776 0.65552 0.25000 1.00000
  Ho1 Ho 0.94717 0.89435 0.90475 1.00000
  Ho2 Ho 0.94717 0.89435 0.59525 1.00000
  Ho3 Ho 0.33856 0.67711 0.45127 1.00000
  Ho4 Ho 0.33856 0.67711 0.04873 1.00000
  Ho5 Ho 0.59336 0.18672 0.25000 1.00000
  Ho6 Ho 0.40664 0.81328 0.75000 1.00000
  Ho7 Ho 0.66144 0.32289 0.54873 1.00000
  Ho8 Ho 0.66144 0.32289 0.95127 1.00000
  Ho9 Ho 0.05283 0.10565 0.09525 1.00000
  Ho10 Ho 0.05283 0.10565 0.40475 1.00000
  Pd1 Pd 0.72944 0.45889 0.36816 1.00000
  Pd2 Pd 0.72944 0.45889 0.13184 1.00000
  Pd3 Pd 0.27056 0.54111 0.63184 1.00000
  Pd4 Pd 0.27056 0.54111 0.86816 1.00000
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