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Ho6Ag2Pd

Alexandria ALEX

Alex-ID: agm005802774 · Space group: Immm (#71)

Basic Information

Formula
Ho6Ag2Pd
Alex-ID
agm005802774
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
468.76
ų
Cell a
8.4794
Å
Cell b
8.4794
Å
Cell c
8.4794
Å
α angle
110.07
°
β angle
111.11
°
γ angle
107.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Ag2Pd
Ho
12.00 · 66.7%
Ag
4.00 · 22.2%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.2819
eV/atom
Corrected total energy
-81.8074
eV
Raw total energy
-81.8074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
17.9245
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Ho4AgPd HoAg Ho

Computed at

2023-07-09 04:36:44.921874

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: agm005802774).

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 agm005802774
data_agm005802774
_cell_length_a     8.47942
_cell_length_b     8.47943
_cell_length_c     8.47943
_cell_angle_alpha  110.07338
_cell_angle_beta   111.11030
_cell_angle_gamma  107.25425
_cell_volume       468.76495
_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 0.56693 0.74120 0.82574 1.00000
  Ho2 Ho 0.43307 0.25881 0.17426 1.00000
  Ho3 Ho 0.08455 0.25881 0.82574 1.00000
  Ho4 Ho 0.91546 0.74120 0.17426 1.00000
  Ho5 Ho 0.81217 0.74214 0.55431 1.00000
  Ho6 Ho 0.18783 0.25787 0.44569 1.00000
  Ho7 Ho 0.18783 0.74214 0.92996 1.00000
  Ho8 Ho 0.81217 0.25787 0.07004 1.00000
  Ho9 Ho 0.72244 0.39494 0.67250 1.00000
  Ho10 Ho 0.27756 0.60506 0.32750 1.00000
  Ho11 Ho 0.27756 0.95005 0.67250 1.00000
  Ho12 Ho 0.72244 0.04995 0.32750 1.00000
  Ag1 Ag 0.50000 0.36285 0.86285 1.00000
  Ag2 Ag 0.50000 0.63715 0.13715 1.00000
  Ag3 Ag 0.64736 0.00000 0.64735 1.00000
  Ag4 Ag 0.35265 0.00000 0.35265 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.99998 0.99998 0.00000 1.00000
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