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Pr4Ho3Pd2

Alexandria ALEX

Alex-ID: agm012907698 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Ho3Pd2
Alex-ID
agm012907698
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.69
ų
Cell a
6.5868
Å
Cell b
6.5868
Å
Cell c
11.7714
Å
α angle
72.37
°
β angle
72.37
°
γ angle
32.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Ho3Pd2
Pr
4.00 · 44.4%
Ho
3.00 · 33.3%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
-0.3027
eV/atom
Corrected total energy
-45.9816
eV
Raw total energy
-45.9816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_547_spg12

Decomposition

Ho2Pd HoPd Pr

Computed at

2024-06-01 04:28:11.829779

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: agm012907698).

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 agm012907698
data_agm012907698
_cell_length_a     6.58682
_cell_length_b     6.58682
_cell_length_c     11.77142
_cell_angle_alpha  72.36511
_cell_angle_beta   72.36511
_cell_angle_gamma  32.25979
_cell_volume       258.68882
_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
  Pr1 Pr 0.69296 0.69296 0.62414 1.00000
  Pr2 Pr 0.02233 0.02233 0.16358 1.00000
  Pr3 Pr 0.97767 0.97767 0.83642 1.00000
  Pr4 Pr 0.30704 0.30704 0.37586 1.00000
  Ho1 Ho 0.30137 0.30137 0.09547 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.69863 0.69863 0.90453 1.00000
  Pd1 Pd 0.36013 0.36013 0.69543 1.00000
  Pd2 Pd 0.63987 0.63987 0.30457 1.00000
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