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Ho2Zn3Pd4

Alexandria ALEX

Alex-ID: agm003335583 · Space group: Cmce (#64)

Basic Information

Formula
Ho2Zn3Pd4
Alex-ID
agm003335583
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
320.97
ų
Cell a
5.5901
Å
Cell b
7.6330
Å
Cell c
8.0248
Å
α angle
90.00
°
β angle
110.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Zn3Pd4
Ho
4.00 · 22.2%
Zn
6.00 · 33.3%
Pd
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.7309
eV/atom
Corrected total energy
-80.6827
eV
Raw total energy
-80.6827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
7.7586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

HoZn3Pd2 HoZnPd2

Computed at

2022-01-30 08:03:13.177855

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: agm003335583).

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 agm003335583
data_agm003335583
_cell_length_a     5.59006
_cell_length_b     7.63301
_cell_length_c     8.02480
_cell_angle_alpha  90.00000
_cell_angle_beta   110.38330
_cell_angle_gamma  90.00000
_cell_volume       320.96939
_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 0.11277 0.58107 0.22554 1.00000
  Ho2 Ho 0.88723 0.41893 0.77446 1.00000
  Ho3 Ho 0.38723 0.08107 0.77446 1.00000
  Ho4 Ho 0.61277 0.91893 0.22554 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.52231 0.75000 0.54463 1.00000
  Zn4 Zn 0.97769 0.25000 0.45537 1.00000
  Zn5 Zn 0.47769 0.25000 0.45537 1.00000
  Zn6 Zn 0.02231 0.75000 0.54463 1.00000
  Pd1 Pd 0.69368 0.75000 0.88736 1.00000
  Pd2 Pd 0.80632 0.25000 0.11264 1.00000
  Pd3 Pd 0.30632 0.25000 0.11264 1.00000
  Pd4 Pd 0.19368 0.75000 0.88736 1.00000
  Pd5 Pd 0.17681 0.97586 0.35363 1.00000
  Pd6 Pd 0.82319 0.02414 0.64637 1.00000
  Pd7 Pd 0.32319 0.47586 0.64637 1.00000
  Pd8 Pd 0.67681 0.52414 0.35363 1.00000
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