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Ho6In4Pd4Ru

Alexandria ALEX

Alex-ID: agm010576368 · Space group: P-6m2 (#187)

Basic Information

Formula
Ho6In4Pd4Ru
Alex-ID
agm010576368
Elements
4
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
360.06
ų
Cell a
9.6401
Å
Cell b
9.6401
Å
Cell c
4.4739
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6In4Pd4Ru
Ho
6.00 · 40.0%
In
4.00 · 26.7%
Pd
4.00 · 26.7%
Ru
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2005
eV/atom
Formation energy
-0.5384
eV/atom
Corrected total energy
-76.6726
eV
Raw total energy
-76.6726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D6_23_spg187

Decomposition

Ho2InRu Ho5(In2Pd)2 Ho2PdRu HoInPd

Computed at

2024-07-13 07:55:56.366340

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: agm010576368).

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 agm010576368
data_agm010576368
_cell_length_a     9.64005
_cell_length_b     9.64005
_cell_length_c     4.47391
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       360.06168
_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 0.69825 0.84912 0.50000 1.00000
  Ho2 Ho 0.15088 0.84912 0.50000 1.00000
  Ho3 Ho 0.15088 0.30175 0.50000 1.00000
  Ho4 Ho 0.42285 0.21143 0.00000 1.00000
  Ho5 Ho 0.78857 0.21143 0.00000 1.00000
  Ho6 Ho 0.78857 0.57715 0.00000 1.00000
  In1 In 0.12811 0.56405 0.00000 1.00000
  In2 In 0.43595 0.56405 0.00000 1.00000
  In3 In 0.43595 0.87189 0.00000 1.00000
  In4 In 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.33333 0.66667 0.50000 1.00000
  Pd2 Pd 0.96691 0.48345 0.50000 1.00000
  Pd3 Pd 0.51655 0.48345 0.50000 1.00000
  Pd4 Pd 0.51655 0.03309 0.50000 1.00000
  Ru1 Ru 0.66667 0.33333 0.50000 1.00000
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