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HoHfIr

Alexandria ALEX

Alex-ID: agm005677578 · Space group: P-62m (#189)

Basic Information

Formula
HoHfIr
Alex-ID
agm005677578
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
393.11
ų
Cell a
7.0346
Å
Cell b
8.3947
Å
Cell c
8.3947
Å
α angle
66.35
°
β angle
65.23
°
γ angle
65.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoHfIr
Ho
6.00 · 33.3%
Hf
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.7375
eV/atom
Corrected total energy
-153.6320
eV
Raw total energy
-153.6320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
20.5168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Ho7Ir3 HoHf3Ir2 Ho5Ir3

Computed at

2023-06-17 16:28:31.831751

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: agm005677578).

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 agm005677578
data_agm005677578
_cell_length_a     7.03462
_cell_length_b     8.39469
_cell_length_c     8.39469
_cell_angle_alpha  66.34964
_cell_angle_beta   65.22901
_cell_angle_gamma  65.22901
_cell_volume       393.10716
_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 0.16901 0.04198 0.54198 1.00000
  Ho2 Ho 0.75298 0.95802 0.45802 1.00000
  Ho3 Ho 0.33759 0.75002 0.25002 1.00000
  Ho4 Ho 0.33763 0.24998 0.74998 1.00000
  Ho5 Ho 0.75321 0.45799 0.95799 1.00000
  Ho6 Ho 0.16919 0.54201 0.04201 1.00000
  Hf1 Hf 0.00717 0.00000 1.00000 1.00000
  Hf2 Hf 0.00717 0.50000 0.50000 1.00000
  Hf3 Hf 0.75394 0.37268 0.37256 1.00000
  Hf4 Hf 0.49918 0.62732 0.62744 1.00000
  Hf5 Hf 0.49918 0.12744 0.12732 1.00000
  Hf6 Hf 0.75394 0.87256 0.87268 1.00000
  Ir1 Ir 0.75227 0.25004 0.75004 1.00000
  Ir2 Ir 0.75235 0.74996 0.24996 1.00000
  Ir3 Ir 0.08743 0.16629 0.16625 1.00000
  Ir4 Ir 0.41997 0.83371 0.83375 1.00000
  Ir5 Ir 0.41997 0.33375 0.33371 1.00000
  Ir6 Ir 0.08743 0.66625 0.66629 1.00000
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