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Ho3(Ag2Au)2

Alexandria ALEX

Alex-ID: agm005686461 · Space group: C2/c (#15)

Basic Information

Formula
Ho3(Ag2Au)2
Alex-ID
agm005686461
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
391.35
ų
Cell a
5.2797
Å
Cell b
8.8244
Å
Cell c
8.8244
Å
α angle
75.83
°
β angle
81.37
°
γ angle
81.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(Ag2Au)2
Ho
6.00 · 33.3%
Ag
8.00 · 44.4%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
-0.4145
eV/atom
Corrected total energy
-70.8508
eV
Raw total energy
-70.8508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
10.4514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

HoAgAu HoAg2

Computed at

2023-06-26 16:26:09.607543

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: agm005686461).

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 agm005686461
data_agm005686461
_cell_length_a     5.27966
_cell_length_b     8.82443
_cell_length_c     8.82443
_cell_angle_alpha  75.83040
_cell_angle_beta   81.37193
_cell_angle_gamma  81.37193
_cell_volume       391.34778
_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 0.07425 0.95940 0.70306 1.00000
  Ho2 Ho 0.42575 0.29694 0.04061 1.00000
  Ho3 Ho 0.92575 0.04060 0.29694 1.00000
  Ho4 Ho 0.57425 0.70306 0.95939 1.00000
  Ho5 Ho 0.25000 0.38131 0.61869 1.00000
  Ho6 Ho 0.75000 0.61869 0.38131 1.00000
  Ag1 Ag 0.51712 0.06475 0.82160 1.00000
  Ag2 Ag 0.98288 0.17840 0.93525 1.00000
  Ag3 Ag 0.48288 0.93525 0.17840 1.00000
  Ag4 Ag 0.01712 0.82160 0.06475 1.00000
  Ag5 Ag 0.62754 0.84757 0.59841 1.00000
  Ag6 Ag 0.87246 0.40159 0.15243 1.00000
  Ag7 Ag 0.37246 0.15243 0.40159 1.00000
  Ag8 Ag 0.12754 0.59841 0.84757 1.00000
  Au1 Au 0.18461 0.74147 0.48224 1.00000
  Au2 Au 0.31539 0.51776 0.25853 1.00000
  Au3 Au 0.81539 0.25853 0.51776 1.00000
  Au4 Au 0.68461 0.48224 0.74147 1.00000
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