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DyHo5Pd6

Alexandria ALEX

Alex-ID: agm006113086 · Space group: Cmmm (#65)

Basic Information

Formula
DyHo5Pd6
Alex-ID
agm006113086
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
256.06
ų
Cell a
5.0020
Å
Cell b
6.8523
Å
Cell c
7.8782
Å
α angle
90.00
°
β angle
71.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHo5Pd6
Ho
5.00 · 41.7%
Pd
6.00 · 50.0%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.8993
eV/atom
Corrected total energy
-69.4444
eV
Raw total energy
-69.4444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
7.5368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

HoPd DyPd

Computed at

2023-09-03 02:07:16.501086

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: agm006113086).

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 agm006113086
data_agm006113086
_cell_length_a     5.00198
_cell_length_b     6.85227
_cell_length_c     7.87821
_cell_angle_alpha  89.99990
_cell_angle_beta   71.49081
_cell_angle_gamma  89.99967
_cell_volume       256.05757
_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 0.66658 0.50000 0.66685 1.00000
  Ho2 Ho 0.33326 1.00000 0.33349 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.66674 0.00000 0.66651 1.00000
  Ho5 Ho 0.33342 0.50000 0.33315 1.00000
  Pd1 Pd 0.83262 0.74976 0.33478 1.00000
  Pd2 Pd 0.83260 0.25024 0.33478 1.00000
  Pd3 Pd 0.50003 0.25137 0.00000 1.00000
  Pd4 Pd 0.49997 0.74863 1.00000 1.00000
  Pd5 Pd 0.16740 0.74976 0.66522 1.00000
  Pd6 Pd 0.16738 0.25024 0.66522 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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