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Ho8Zn4PdRh3

Alexandria ALEX

Alex-ID: agm045654427 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho8Zn4PdRh3
Alex-ID
agm045654427
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
341.13
ų
Cell a
6.9975
Å
Cell b
6.9975
Å
Cell c
6.9669
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Zn4PdRh3
Ho
8.00 · 50.0%
Zn
4.00 · 25.0%
Pd
1.00 · 6.3%
Rh
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.6337
eV/atom
Corrected total energy
-79.1269
eV
Raw total energy
-79.1269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_71_spg123

Decomposition

Ho3Zn2Rh Ho2ZnRh2 Ho5Rh3 HoPd

Computed at

2025-02-26 06:41:49

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: agm045654427).

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 agm045654427
data_agm045654427
_cell_length_a     6.99746
_cell_length_b     6.99746
_cell_length_c     6.96687
_cell_angle_alpha  89.99807
_cell_angle_beta   90.00193
_cell_angle_gamma  89.99954
_cell_volume       341.12875
_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 0.50555 0.49445 0.49178 1.00000
  Ho2 Ho 0.50552 0.99988 0.49184 1.00000
  Ho3 Ho 0.50587 0.49413 0.01635 1.00000
  Ho4 Ho 0.00012 0.49448 0.49184 1.00000
  Ho5 Ho 0.50588 0.00005 0.01648 1.00000
  Ho6 Ho 0.00011 0.99989 0.49166 1.00000
  Ho7 Ho 0.99995 0.49412 0.01648 1.00000
  Ho8 Ho 0.99999 0.00001 0.01637 1.00000
  Zn1 Zn 0.75308 0.24692 0.75345 1.00000
  Zn2 Zn 0.75307 0.74703 0.75430 1.00000
  Zn3 Zn 0.25297 0.24693 0.75430 1.00000
  Zn4 Zn 0.25300 0.74700 0.75483 1.00000
  Pd1 Pd 0.25292 0.74708 0.25332 1.00000
  Rh1 Rh 0.75283 0.74706 0.25381 1.00000
  Rh2 Rh 0.75287 0.24713 0.25541 1.00000
  Rh3 Rh 0.25294 0.24717 0.25381 1.00000
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