Navigation

HEAS Data Platform · Materials Science Database

HoErPd

Alexandria ALEX

Alex-ID: agm070516319 · Space group: Pnma (#62)

Basic Information

Formula
HoErPd
Alex-ID
agm070516319
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
297.74
ų
Cell a
4.8586
Å
Cell b
7.0480
Å
Cell c
8.6948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoErPd
Ho
4.00 · 33.3%
Er
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6451
eV/atom
Corrected total energy
-65.0781
eV
Raw total energy
-65.0781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
12.2414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_694_spg62

Decomposition

HoErPd

Computed at

2024-08-04 14:56:17.492955

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: agm070516319).

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 agm070516319
data_agm070516319
_cell_length_a     4.85858
_cell_length_b     7.04803
_cell_length_c     8.69481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.74023
_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 0.25000 0.51626 0.67183 1.00000
  Ho2 Ho 0.75000 0.98374 0.17183 1.00000
  Ho3 Ho 0.25000 0.01626 0.82817 1.00000
  Ho4 Ho 0.75000 0.48374 0.32817 1.00000
  Er1 Er 0.75000 0.85547 0.58015 1.00000
  Er2 Er 0.75000 0.35547 0.91985 1.00000
  Er3 Er 0.25000 0.14453 0.41985 1.00000
  Er4 Er 0.25000 0.64453 0.08015 1.00000
  Pd1 Pd 0.75000 0.75835 0.90558 1.00000
  Pd2 Pd 0.75000 0.25835 0.59442 1.00000
  Pd3 Pd 0.25000 0.74165 0.40558 1.00000
  Pd4 Pd 0.25000 0.24165 0.09442 1.00000
Get direct link