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Ho6ZnPd

Alexandria ALEX

Alex-ID: agm005823751 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho6ZnPd
Alex-ID
agm005823751
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.48
ų
Cell a
9.3595
Å
Cell b
9.3595
Å
Cell c
9.3595
Å
α angle
149.27
°
β angle
149.27
°
γ angle
44.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6ZnPd
Ho
6.00 · 75.0%
Zn
1.00 · 12.5%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-0.2731
eV/atom
Corrected total energy
-36.1270
eV
Raw total energy
-36.1270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
10.4875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Ho2Zn Ho3Pd Ho

Computed at

2023-07-30 15:01:01.466240

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: agm005823751).

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 agm005823751
data_agm005823751
_cell_length_a     9.35946
_cell_length_b     9.35946
_cell_length_c     9.35946
_cell_angle_alpha  149.26930
_cell_angle_beta   149.26930
_cell_angle_gamma  44.01507
_cell_volume       213.48097
_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 0.25286 0.25286 0.00000 1.00000
  Ho2 Ho 0.89783 0.39783 0.50000 1.00000
  Ho3 Ho 0.39783 0.89783 0.50000 1.00000
  Ho4 Ho 0.10217 0.60217 0.50000 1.00000
  Ho5 Ho 0.74714 0.74714 0.00000 1.00000
  Ho6 Ho 0.60217 0.10217 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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