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Ho2Zn12Pd5

Alexandria ALEX

Alex-ID: agm005679653 · Space group: R-3m (#166)

Basic Information

Formula
Ho2Zn12Pd5
Alex-ID
agm005679653
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
312.99
ų
Cell a
6.8307
Å
Cell b
6.8307
Å
Cell c
6.8307
Å
α angle
83.50
°
β angle
83.50
°
γ angle
83.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Zn12Pd5
Ho
2.00 · 10.5%
Zn
12.00 · 63.2%
Pd
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.4121
eV/atom
Corrected total energy
-58.2899
eV
Raw total energy
-58.2899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

Ho2Zn16Pd HoZn3Pd2 Zn3Pd

Computed at

2023-06-26 15:21:37.514637

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: agm005679653).

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 agm005679653
data_agm005679653
_cell_length_a     6.83074
_cell_length_b     6.83074
_cell_length_c     6.83074
_cell_angle_alpha  83.49604
_cell_angle_beta   83.49605
_cell_angle_gamma  83.49605
_cell_volume       312.99343
_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 0.67684 0.67684 0.67684 1.00000
  Ho2 Ho 0.32316 0.32316 0.32316 1.00000
  Zn1 Zn 0.29316 0.70684 0.00000 1.00000
  Zn2 Zn 0.70684 0.00000 0.29316 1.00000
  Zn3 Zn 1.00000 0.29316 0.70684 1.00000
  Zn4 Zn 0.70684 0.29316 1.00000 1.00000
  Zn5 Zn 0.29316 1.00000 0.70684 1.00000
  Zn6 Zn 0.00000 0.70684 0.29316 1.00000
  Zn7 Zn 0.35124 0.35124 0.84380 1.00000
  Zn8 Zn 0.35124 0.84380 0.35124 1.00000
  Zn9 Zn 0.84380 0.35124 0.35124 1.00000
  Zn10 Zn 0.64876 0.15620 0.64876 1.00000
  Zn11 Zn 0.64876 0.64876 0.15620 1.00000
  Zn12 Zn 0.15620 0.64876 0.64876 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
  Pd4 Pd 0.89636 0.89636 0.89636 1.00000
  Pd5 Pd 0.10364 0.10364 0.10364 1.00000
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