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Ho(AlAu3)2

Alexandria ALEX

Alex-ID: agm005657919 · Space group: C2/m (#12)

Basic Information

Formula
Ho(AlAu3)2
Alex-ID
agm005657919
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.76
ų
Cell a
4.4914
Å
Cell b
7.3227
Å
Cell c
7.3232
Å
α angle
57.17
°
β angle
70.22
°
γ angle
70.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(AlAu3)2
Ho
1.00 · 11.1%
Al
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1387
eV/atom
Formation energy
-0.3945
eV/atom
Corrected total energy
-35.2847
eV
Raw total energy
-35.2847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_843_spg71

Decomposition

Al3Au8 HoAu4 Ho2(AlAu3)3

Computed at

2023-07-06 10:15:06.112929

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: agm005657919).

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 agm005657919
data_agm005657919
_cell_length_a     4.49140
_cell_length_b     7.32270
_cell_length_c     7.32320
_cell_angle_alpha  57.17065
_cell_angle_beta   70.22160
_cell_angle_gamma  70.22528
_cell_volume       186.75926
_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 1.00000 1.00000 1.00000 1.00000
  Al1 Al 0.31903 0.68731 0.68732 1.00000
  Al2 Al 0.68098 0.31269 0.31268 1.00000
  Au1 Au 0.17012 0.11953 0.52875 1.00000
  Au2 Au 0.82988 0.88047 0.47125 1.00000
  Au3 Au 0.82990 0.47126 0.88047 1.00000
  Au4 Au 0.49999 0.71548 0.28452 1.00000
  Au5 Au 0.50001 0.28452 0.71548 1.00000
  Au6 Au 0.17010 0.52874 0.11953 1.00000
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