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Ho5ZnNi2

Alexandria ALEX

Alex-ID: agm005924977 · Space group: I4/mcm (#140)

Basic Information

Formula
Ho5ZnNi2
Alex-ID
agm005924977
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
371.90
ų
Cell a
7.5955
Å
Cell b
7.5955
Å
Cell c
8.3905
Å
α angle
116.91
°
β angle
116.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5ZnNi2
Ho
10.00 · 62.5%
Zn
2.00 · 12.5%
Ni
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.3121
eV/atom
Corrected total energy
-76.4704
eV
Raw total energy
-76.4704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4226
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Ho2ZnNi Ho3Ni

Computed at

2023-09-02 08:22:58

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: agm005924977).

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 agm005924977
data_agm005924977
_cell_length_a     7.59554
_cell_length_b     7.59554
_cell_length_c     8.39053
_cell_angle_alpha  116.91229
_cell_angle_beta   116.91229
_cell_angle_gamma  90.00000
_cell_volume       371.90147
_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 0.52353 0.70015 0.72367 1.00000
  Ho2 Ho 0.79985 0.97647 0.27633 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.50000 0.50000 0.00000 1.00000
  Ho5 Ho 0.20015 0.02353 0.72367 1.00000
  Ho6 Ho 0.70015 0.20015 0.72367 1.00000
  Ho7 Ho 0.02353 0.52353 0.72367 1.00000
  Ho8 Ho 0.29985 0.79985 0.27633 1.00000
  Ho9 Ho 0.97647 0.47647 0.27633 1.00000
  Ho10 Ho 0.47647 0.29985 0.27633 1.00000
  Zn1 Zn 0.75000 0.75000 0.50000 1.00000
  Zn2 Zn 0.25000 0.25000 0.50000 1.00000
  Ni1 Ni 0.12578 0.37422 1.00000 1.00000
  Ni2 Ni 0.62578 0.12578 1.00000 1.00000
  Ni3 Ni 0.37422 0.87422 0.00000 1.00000
  Ni4 Ni 0.87422 0.62578 0.00000 1.00000
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