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Ho2ZrIr3

Alexandria ALEX

Alex-ID: agm041609112 · Space group: Immm (#71)

Basic Information

Formula
Ho2ZrIr3
Alex-ID
agm041609112
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
119.77
ų
Cell a
8.2045
Å
Cell b
8.2045
Å
Cell c
8.2045
Å
α angle
156.28
°
β angle
147.30
°
γ angle
40.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ZrIr3
Ho
2.00 · 33.3%
Zr
1.00 · 16.7%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.8167
eV/atom
Corrected total energy
-49.1881
eV
Raw total energy
-49.1881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

Ho2ZrIr3

Computed at

2025-04-13 18:26:30

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: agm041609112).

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 agm041609112
data_agm041609112
_cell_length_a     8.20452
_cell_length_b     8.20452
_cell_length_c     8.20452
_cell_angle_alpha  156.28412
_cell_angle_beta   147.30067
_cell_angle_gamma  40.79358
_cell_volume       119.77244
_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 0.17077 0.17077 1.00000 1.00000
  Ho2 Ho 0.82923 0.82923 0.00000 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.36117 0.36117 0.00000 1.00000
  Ir3 Ir 0.63883 0.63883 0.00000 1.00000
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