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Ho4Zn3Ir

Alexandria ALEX

Alex-ID: agm017133486 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho4Zn3Ir
Alex-ID
agm017133486
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
172.69
ų
Cell a
7.8750
Å
Cell b
7.8750
Å
Cell c
7.8750
Å
α angle
143.38
°
β angle
143.38
°
γ angle
52.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Zn3Ir
Ho
4.00 · 50.0%
Zn
3.00 · 37.5%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.5205
eV/atom
Corrected total energy
-35.1740
eV
Raw total energy
-35.1740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Ho6Zn5Ir Ho5Ir3 HoZn2

Computed at

2025-01-01 12:15:01

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: agm017133486).

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 agm017133486
data_agm017133486
_cell_length_a     7.87496
_cell_length_b     7.87496
_cell_length_c     7.87496
_cell_angle_alpha  143.38417
_cell_angle_beta   143.38417
_cell_angle_gamma  52.74917
_cell_volume       172.69138
_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 0.37943 0.87943 0.50000 1.00000
  Ho2 Ho 0.62057 0.12057 0.50000 1.00000
  Ho3 Ho 0.12057 0.62057 0.50000 1.00000
  Ho4 Ho 0.87943 0.37943 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25175 0.25175 0.00000 1.00000
  Zn3 Zn 0.74825 0.74825 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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