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Ho5(ZnPd6)2

Alexandria ALEX

Alex-ID: agm003370771 · Space group: C2/m (#12)

Basic Information

Formula
Ho5(ZnPd6)2
Alex-ID
agm003370771
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.12
ų
Cell a
7.2079
Å
Cell b
9.7320
Å
Cell c
7.5301
Å
α angle
129.42
°
β angle
90.00
°
γ angle
111.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(ZnPd6)2
Ho
5.00 · 26.3%
Zn
2.00 · 10.5%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1834
eV/atom
Formation energy
-0.6932
eV/atom
Corrected total energy
-100.9346
eV
Raw total energy
-100.9346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_91_spg12

Decomposition

Ho2ZnPd5 Ho3Pd5 HoPd3

Computed at

2022-02-08 15:30:30.415691

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: agm003370771).

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 agm003370771
data_agm003370771
_cell_length_a     7.20791
_cell_length_b     9.73197
_cell_length_c     7.53010
_cell_angle_alpha  129.41868
_cell_angle_beta   90.00000
_cell_angle_gamma  111.73541
_cell_volume       358.12014
_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 0.28335 0.56671 0.54502 1.00000
  Ho2 Ho 0.30725 0.61449 0.09041 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.69275 0.38551 0.90959 1.00000
  Ho5 Ho 0.71665 0.43329 0.45498 1.00000
  Zn1 Zn 0.67905 0.00000 0.00000 1.00000
  Zn2 Zn 0.32095 1.00000 1.00000 1.00000
  Pd1 Pd 0.06343 0.12686 0.23475 1.00000
  Pd2 Pd 0.05943 0.74338 0.00250 1.00000
  Pd3 Pd 0.68394 0.74338 0.00250 1.00000
  Pd4 Pd 0.03562 0.65647 0.36310 1.00000
  Pd5 Pd 0.62085 0.65647 0.36310 1.00000
  Pd6 Pd 0.47899 0.95799 0.65829 1.00000
  Pd7 Pd 0.52101 0.04201 0.34171 1.00000
  Pd8 Pd 0.96438 0.34353 0.63690 1.00000
  Pd9 Pd 0.37915 0.34353 0.63690 1.00000
  Pd10 Pd 0.94057 0.25662 0.99750 1.00000
  Pd11 Pd 0.31606 0.25662 0.99750 1.00000
  Pd12 Pd 0.93657 0.87314 0.76525 1.00000
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