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HoSi2Au3

Alexandria ALEX

Alex-ID: agm005669799 · Space group: C2/m (#12)

Basic Information

Formula
HoSi2Au3
Alex-ID
agm005669799
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.60
ų
Cell a
4.3353
Å
Cell b
7.3932
Å
Cell c
8.2215
Å
α angle
114.95
°
β angle
105.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSi2Au3
Ho
2.00 · 16.7%
Si
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.4603
eV/atom
Corrected total energy
-56.0373
eV
Raw total energy
-56.0373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
4.7630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_897_spg12

Decomposition

HoAu3 Si

Computed at

2023-08-24 22:20:21.793980

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: agm005669799).

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 agm005669799
data_agm005669799
_cell_length_a     4.33525
_cell_length_b     7.39321
_cell_length_c     8.22147
_cell_angle_alpha  114.94773
_cell_angle_beta   105.28701
_cell_angle_gamma  89.99999
_cell_volume       228.59849
_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 0.14493 0.07486 0.28985 1.00000
  Ho2 Ho 0.85507 0.92514 0.71015 1.00000
  Si1 Si 0.50790 0.16351 0.01580 1.00000
  Si2 Si 0.49210 0.83649 0.98420 1.00000
  Si3 Si 0.19208 0.69969 0.38415 1.00000
  Si4 Si 0.80792 0.30031 0.61585 1.00000
  Au1 Au 0.68162 0.40299 0.36324 1.00000
  Au2 Au 0.04445 0.35970 0.08890 1.00000
  Au3 Au 0.36525 0.23184 0.73049 1.00000
  Au4 Au 0.63475 0.76816 0.26951 1.00000
  Au5 Au 0.95555 0.64030 0.91110 1.00000
  Au6 Au 0.31838 0.59701 0.63676 1.00000
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