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Ho4Ag3Au

Alexandria ALEX

Alex-ID: agm033947592 · Space group: R-3m (#166)

Basic Information

Formula
Ho4Ag3Au
Alex-ID
agm033947592
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.05
ų
Cell a
8.8493
Å
Cell b
8.8493
Å
Cell c
8.8493
Å
α angle
33.50
°
β angle
33.50
°
γ angle
33.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Ag3Au
Ho
4.00 · 50.0%
Ag
3.00 · 37.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.4701
eV/atom
Corrected total energy
-33.9058
eV
Raw total energy
-33.9058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.2637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

Ho6Ag5Au Ho3Ag2Au

Computed at

2024-12-10 09:35:02

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: agm033947592).

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 agm033947592
data_agm033947592
_cell_length_a     8.84933
_cell_length_b     8.84933
_cell_length_c     8.84933
_cell_angle_alpha  33.50303
_cell_angle_beta   33.50303
_cell_angle_gamma  33.50303
_cell_volume       188.05439
_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 0.62329 0.62329 0.62329 1.00000
  Ho2 Ho 0.12668 0.12668 0.12668 1.00000
  Ho3 Ho 0.87332 0.87332 0.87332 1.00000
  Ho4 Ho 0.37671 0.37671 0.37671 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.25287 0.25287 0.25287 1.00000
  Ag3 Ag 0.74713 0.74713 0.74713 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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