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Ho2AlSiPd6

Alexandria ALEX

Alex-ID: agm004926953 · Space group: P-1 (#2)

Basic Information

Formula
Ho2AlSiPd6
Alex-ID
agm004926953
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
183.84
ų
Cell a
7.9508
Å
Cell b
5.4584
Å
Cell c
6.8499
Å
α angle
67.00
°
β angle
43.67
°
γ angle
82.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2AlSiPd6
Ho
2.00 · 20.0%
Al
1.00 · 10.0%
Si
1.00 · 10.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2029
eV/atom
Formation energy
-0.7587
eV/atom
Corrected total energy
-57.0694
eV
Raw total energy
-57.0694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_436_spg2

Decomposition

Ho3SiPd5 HoAl2Pd5 HoSiPd2 Ho8SiPd24

Computed at

2023-01-10 05:18:09.079302

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: agm004926953).

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 agm004926953
data_agm004926953
_cell_length_a     7.95081
_cell_length_b     5.45842
_cell_length_c     6.84993
_cell_angle_alpha  67.00035
_cell_angle_beta   43.67467
_cell_angle_gamma  82.21242
_cell_volume       183.84146
_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 0.25824 0.83130 0.44699 1.00000
  Ho2 Ho 0.74176 0.16870 0.55301 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.11882 0.66573 0.19237 1.00000
  Pd2 Pd 0.75925 0.76575 0.98658 1.00000
  Pd3 Pd 0.40638 0.26533 0.47643 1.00000
  Pd4 Pd 0.88118 0.33427 0.80763 1.00000
  Pd5 Pd 0.24075 0.23425 0.01342 1.00000
  Pd6 Pd 0.59362 0.73467 0.52357 1.00000
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