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Y(Ho3Pd)2

Alexandria ALEX

Alex-ID: agm005642913 · Space group: C2/m (#12)

Basic Information

Formula
Y(Ho3Pd)2
Alex-ID
agm005642913
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.62
ų
Cell a
3.6681
Å
Cell b
8.2216
Å
Cell c
8.6389
Å
α angle
79.42
°
β angle
77.74
°
γ angle
77.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Ho3Pd)2
Y
1.00 · 11.1%
Ho
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.3730
eV/atom
Corrected total energy
-47.6768
eV
Raw total energy
-47.6768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1813_spg12

Decomposition

YHo2Pd Ho3Pd Y5Ho

Computed at

2023-07-10 15:46:20.262214

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: agm005642913).

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 agm005642913
data_agm005642913
_cell_length_a     3.66808
_cell_length_b     8.22161
_cell_length_c     8.63894
_cell_angle_alpha  79.41998
_cell_angle_beta   77.74287
_cell_angle_gamma  77.11027
_cell_volume       245.62254
_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 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.03230 0.12499 0.81042 1.00000
  Ho2 Ho 0.28610 0.31730 0.11050 1.00000
  Ho3 Ho 0.71390 0.68270 0.88950 1.00000
  Ho4 Ho 0.30566 0.83385 0.55484 1.00000
  Ho5 Ho 0.69434 0.16615 0.44516 1.00000
  Ho6 Ho 0.96770 0.87501 0.18958 1.00000
  Pd1 Pd 0.40461 0.42154 0.76924 1.00000
  Pd2 Pd 0.59539 0.57846 0.23076 1.00000
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