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Ho5(IrAu)2

Alexandria ALEX

Alex-ID: agm005564686 · Space group: Cmce (#64)

Basic Information

Formula
Ho5(IrAu)2
Alex-ID
agm005564686
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
427.53
ų
Cell a
7.5937
Å
Cell b
7.4650
Å
Cell c
8.4150
Å
α angle
116.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(IrAu)2
Ho
10.00 · 55.6%
Ir
4.00 · 22.2%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.8467
eV/atom
Corrected total energy
-109.5789
eV
Raw total energy
-109.5789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_567_spg64

Decomposition

Ho2IrAu Ho5Ir3 HoAu

Computed at

2023-06-02 19:45:43.233261

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: agm005564686).

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 agm005564686
data_agm005564686
_cell_length_a     7.59367
_cell_length_b     7.46500
_cell_length_c     8.41497
_cell_angle_alpha  116.33091
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.52566
_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
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.83123 0.79736 0.25631 1.00000
  Ho4 Ho 0.16877 0.45895 0.25631 1.00000
  Ho5 Ho 0.33123 0.95895 0.25631 1.00000
  Ho6 Ho 0.66877 0.29736 0.25631 1.00000
  Ho7 Ho 0.16877 0.20264 0.74369 1.00000
  Ho8 Ho 0.83123 0.54105 0.74369 1.00000
  Ho9 Ho 0.66877 0.04105 0.74369 1.00000
  Ho10 Ho 0.33123 0.70264 0.74369 1.00000
  Ir1 Ir 0.63303 0.86754 1.00000 1.00000
  Ir2 Ir 0.36697 0.13246 0.00000 1.00000
  Ir3 Ir 0.13303 0.63246 0.00000 1.00000
  Ir4 Ir 0.86697 0.36754 1.00000 1.00000
  Au1 Au 0.00000 0.20693 0.41386 1.00000
  Au2 Au 0.50000 0.70693 0.41386 1.00000
  Au3 Au 0.00000 0.79307 0.58614 1.00000
  Au4 Au 0.50000 0.29307 0.58614 1.00000
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