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Ho6Er8Pd

Alexandria ALEX

Alex-ID: agm072857751 · Space group: R-3 (#148)

Basic Information

Formula
Ho6Er8Pd
Alex-ID
agm072857751
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
458.11
ų
Cell a
8.0379
Å
Cell b
8.0379
Å
Cell c
8.0379
Å
α angle
72.27
°
β angle
72.27
°
γ angle
72.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Er8Pd
Ho
6.00 · 40.0%
Er
8.00 · 53.3%
Pd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-0.0399
eV/atom
Corrected total energy
-69.7660
eV
Raw total energy
-69.7660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Er2Pd Ho7Er2 HoEr5

Computed at

2024-10-07 02:25:41.214836

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: agm072857751).

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 agm072857751
data_agm072857751
_cell_length_a     8.03788
_cell_length_b     8.03788
_cell_length_c     8.03788
_cell_angle_alpha  72.26647
_cell_angle_beta   72.26647
_cell_angle_gamma  72.26647
_cell_volume       458.10788
_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 0.17802 0.60854 0.45791 1.00000
  Ho2 Ho 0.45791 0.17802 0.60854 1.00000
  Ho3 Ho 0.60854 0.45791 0.17802 1.00000
  Ho4 Ho 0.82198 0.39146 0.54209 1.00000
  Ho5 Ho 0.54209 0.82198 0.39146 1.00000
  Ho6 Ho 0.39146 0.54209 0.82198 1.00000
  Er1 Er 0.25038 0.25038 0.25038 1.00000
  Er2 Er 0.74962 0.74962 0.74962 1.00000
  Er3 Er 0.88149 0.04470 0.34440 1.00000
  Er4 Er 0.34440 0.88149 0.04470 1.00000
  Er5 Er 0.04470 0.34440 0.88149 1.00000
  Er6 Er 0.11851 0.95530 0.65560 1.00000
  Er7 Er 0.65560 0.11851 0.95530 1.00000
  Er8 Er 0.95530 0.65560 0.11851 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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