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Ho(TiIr)2

Alexandria ALEX

Alex-ID: agm014482788 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho(TiIr)2
Alex-ID
agm014482788
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
86.16
ų
Cell a
3.2084
Å
Cell b
3.2084
Å
Cell c
8.6722
Å
α angle
79.33
°
β angle
100.67
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(TiIr)2
Ho
1.00 · 20.0%
Ti
2.00 · 40.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.7000
eV/atom
Corrected total energy
-41.5903
eV
Raw total energy
-41.5903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_443_spg139

Decomposition

Ho(TiIr)2

Computed at

2025-04-15 22:25:47

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: agm014482788).

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 agm014482788
data_agm014482788
_cell_length_a     3.20838
_cell_length_b     3.20838
_cell_length_c     8.67221
_cell_angle_alpha  79.33370
_cell_angle_beta   100.66630
_cell_angle_gamma  89.98920
_cell_volume       86.15585
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.80062 0.19938 0.60125 1.00000
  Ti2 Ti 0.19938 0.80062 0.39875 1.00000
  Ir1 Ir 0.61467 0.38533 0.22891 1.00000
  Ir2 Ir 0.38533 0.61467 0.77109 1.00000
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