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Ho3Zr5Ir

Alexandria ALEX

Alex-ID: agm072242452 · Space group: P1 (#1)

Basic Information

Formula
Ho3Zr5Ir
Alex-ID
agm072242452
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
225.55
ų
Cell a
5.8533
Å
Cell b
6.0522
Å
Cell c
7.6349
Å
α angle
99.75
°
β angle
107.34
°
γ angle
112.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Zr5Ir
Ho
3.00 · 33.3%
Zr
5.00 · 55.6%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1411
eV/atom
Formation energy
-0.1244
eV/atom
Corrected total energy
-66.4568
eV
Raw total energy
-66.4568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
10.5294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_352_spg5

Decomposition

Ho3Ir Zr

Computed at

2024-09-25 00:43:07.794245

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: agm072242452).

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 agm072242452
data_agm072242452
_cell_length_a     5.85327
_cell_length_b     6.05216
_cell_length_c     7.63487
_cell_angle_alpha  99.74878
_cell_angle_beta   107.34432
_cell_angle_gamma  112.63762
_cell_volume       225.55005
_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 0.49376 0.97051 0.47745 1.00000
  Ho2 Ho 0.59378 0.13723 0.05378 1.00000
  Ho3 Ho 0.11686 0.53956 0.97264 1.00000
  Zr1 Zr 0.96364 0.52541 0.53196 1.00000
  Zr2 Zr 0.81680 0.75947 0.22667 1.00000
  Zr3 Zr 0.11901 0.09588 0.66022 1.00000
  Zr4 Zr 0.57256 0.61946 0.75544 1.00000
  Zr5 Zr 0.29203 0.35075 0.33121 1.00000
  Ir1 Ir 0.03156 0.00172 0.99065 1.00000
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