Navigation

HEAS Data Platform · Materials Science Database

HoPd11

Alexandria ALEX

Alex-ID: agm059587797 · Space group: P-1 (#2)

Basic Information

Formula
HoPd11
Alex-ID
agm059587797
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
192.98
ų
Cell a
4.9241
Å
Cell b
5.6694
Å
Cell c
7.4763
Å
α angle
101.05
°
β angle
109.22
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPd11
Ho
1.00 · 8.3%
Pd
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.2845
eV/atom
Corrected total energy
-65.1142
eV
Raw total energy
-65.1142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.8704
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB11_30_spg8

Decomposition

HoPd8 Pd

Computed at

2025-02-21 21:44:54

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: agm059587797).

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 agm059587797
data_agm059587797
_cell_length_a     4.92405
_cell_length_b     5.66939
_cell_length_c     7.47627
_cell_angle_alpha  101.05337
_cell_angle_beta   109.21751
_cell_angle_gamma  89.97732
_cell_volume       192.98073
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.49941 0.25497 0.00022 1.00000
  Pd2 Pd 0.50059 0.74503 0.99978 1.00000
  Pd3 Pd 0.33169 0.33626 0.33457 1.00000
  Pd4 Pd 0.66831 0.66374 0.66543 1.00000
  Pd5 Pd 0.82748 0.08400 0.33592 1.00000
  Pd6 Pd 0.00000 0.50000 0.00000 1.00000
  Pd7 Pd 0.17252 0.91600 0.66408 1.00000
  Pd8 Pd 0.66089 0.16891 0.66508 1.00000
  Pd9 Pd 0.33911 0.83109 0.33492 1.00000
  Pd10 Pd 0.83679 0.58276 0.33184 1.00000
  Pd11 Pd 0.16321 0.41724 0.66816 1.00000
Get direct link