Navigation

HEAS Data Platform · Materials Science Database

Ho3ScPd3

Alexandria ALEX

Alex-ID: agm003545486 · Space group: C2/m (#12)

Basic Information

Formula
Ho3ScPd3
Alex-ID
agm003545486
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.91
ų
Cell a
6.8198
Å
Cell b
6.8198
Å
Cell c
7.0056
Å
α angle
91.96
°
β angle
91.96
°
γ angle
97.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3ScPd3
Ho
6.00 · 42.9%
Sc
2.00 · 14.3%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-0.7018
eV/atom
Corrected total energy
-81.1165
eV
Raw total energy
-81.1165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
10.0939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Ho2Pd Sc2Pd HoPd

Computed at

2022-04-04 07:31:05.785398

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: agm003545486).

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 agm003545486
data_agm003545486
_cell_length_a     6.81984
_cell_length_b     6.81984
_cell_length_c     7.00562
_cell_angle_alpha  91.96495
_cell_angle_beta   91.96495
_cell_angle_gamma  97.08648
_cell_volume       322.91035
_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 0.65213 0.65213 0.36863 1.00000
  Ho2 Ho 0.17485 0.82515 0.50000 1.00000
  Ho3 Ho 0.82515 0.17485 0.50000 1.00000
  Ho4 Ho 0.25687 0.74313 0.00000 1.00000
  Ho5 Ho 0.74313 0.25687 0.00000 1.00000
  Ho6 Ho 0.34787 0.34787 0.63137 1.00000
  Sc1 Sc 0.74214 0.74214 0.88084 1.00000
  Sc2 Sc 0.25786 0.25786 0.11916 1.00000
  Pd1 Pd 0.93784 0.93784 0.18704 1.00000
  Pd2 Pd 0.96964 0.50685 0.71743 1.00000
  Pd3 Pd 0.50685 0.96964 0.71743 1.00000
  Pd4 Pd 0.03036 0.49315 0.28257 1.00000
  Pd5 Pd 0.49315 0.03036 0.28257 1.00000
  Pd6 Pd 0.06216 0.06216 0.81296 1.00000
Get direct link