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Y3HoIr4

Alexandria ALEX

Alex-ID: agm015900074 · Space group: I4/mmm (#139)

Basic Information

Formula
Y3HoIr4
Alex-ID
agm015900074
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.44
ų
Cell a
7.5839
Å
Cell b
7.5839
Å
Cell c
7.5839
Å
α angle
142.38
°
β angle
142.38
°
γ angle
54.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HoIr4
Y
3.00 · 37.5%
Ho
1.00 · 12.5%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.7973
eV/atom
Corrected total energy
-65.7902
eV
Raw total energy
-65.7902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
4.5644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Y2HoIr3 Y4Ir3 YIr2

Computed at

2024-11-13 22:46:02.679647

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: agm015900074).

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 agm015900074
data_agm015900074
_cell_length_a     7.58391
_cell_length_b     7.58391
_cell_length_c     7.58391
_cell_angle_alpha  142.37942
_cell_angle_beta   142.37942
_cell_angle_gamma  54.25768
_cell_volume       161.43878
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.74979 0.74979 0.00000 1.00000
  Y3 Y 0.25021 0.25021 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.37587 0.87587 0.50000 1.00000
  Ir2 Ir 0.62413 0.12413 0.50000 1.00000
  Ir3 Ir 0.12413 0.62413 0.50000 1.00000
  Ir4 Ir 0.87587 0.37587 0.50000 1.00000
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