Navigation

HEAS Data Platform · Materials Science Database

YHo2Ir3

Alexandria ALEX

Alex-ID: agm034706948 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
YHo2Ir3
Alex-ID
agm034706948
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
119.75
ų
Cell a
3.3049
Å
Cell b
3.5700
Å
Cell c
10.1494
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo2Ir3
Y
1.00 · 16.7%
Ho
2.00 · 33.3%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.8300
eV/atom
Corrected total energy
-47.1833
eV
Raw total energy
-47.1833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
2.6565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_581_spg123

Decomposition

YHo2Ir3

Computed at

2024-12-06 11:04:56

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: agm034706948).

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 agm034706948
data_agm034706948
_cell_length_a     3.30486
_cell_length_b     3.57004
_cell_length_c     10.14939
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.74772
_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 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.50000 0.83410 1.00000
  Ho2 Ho 0.00000 0.50000 0.16590 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.66967 1.00000
  Ir3 Ir 0.50000 0.00000 0.33033 1.00000
Get direct link