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Ho12Ir2Au5

Alexandria ALEX

Alex-ID: agm003370802 · Space group: C2/m (#12)

Basic Information

Formula
Ho12Ir2Au5
Alex-ID
agm003370802
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
535.68
ų
Cell a
7.4980
Å
Cell b
8.9207
Å
Cell c
9.1385
Å
α angle
103.61
°
β angle
90.00
°
γ angle
114.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12Ir2Au5
Ho
12.00 · 63.2%
Ir
2.00 · 10.5%
Au
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
-0.5833
eV/atom
Corrected total energy
-100.1330
eV
Raw total energy
-100.1330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Ho5IrAu2 Ho2Au

Computed at

2022-02-06 21:58:23.254418

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: agm003370802).

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 agm003370802
data_agm003370802
_cell_length_a     7.49805
_cell_length_b     8.92069
_cell_length_c     9.13850
_cell_angle_alpha  103.61052
_cell_angle_beta   90.00000
_cell_angle_gamma  114.85111
_cell_volume       535.67745
_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 0.97866 0.95732 0.17859 1.00000
  Ho2 Ho 0.09206 0.65572 0.89734 1.00000
  Ho3 Ho 0.56366 0.65572 0.89734 1.00000
  Ho4 Ho 0.10466 0.71161 0.43719 1.00000
  Ho5 Ho 0.60695 0.71161 0.43719 1.00000
  Ho6 Ho 0.49878 0.99755 0.75220 1.00000
  Ho7 Ho 0.50122 0.00245 0.24780 1.00000
  Ho8 Ho 0.89534 0.28839 0.56281 1.00000
  Ho9 Ho 0.39305 0.28839 0.56281 1.00000
  Ho10 Ho 0.90794 0.34428 0.10266 1.00000
  Ho11 Ho 0.43634 0.34428 0.10266 1.00000
  Ho12 Ho 0.02134 0.04268 0.82141 1.00000
  Ir1 Ir 0.71424 0.00000 1.00000 1.00000
  Ir2 Ir 0.28576 1.00000 0.00000 1.00000
  Au1 Au 0.29228 0.58456 0.63289 1.00000
  Au2 Au 0.31165 0.62330 0.16240 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.68835 0.37670 0.83760 1.00000
  Au5 Au 0.70772 0.41544 0.36711 1.00000
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