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Ho8Er5Pu

Alexandria ALEX

Alex-ID: agm006114055 · Space group: P1 (#1)

Basic Information

Formula
Ho8Er5Pu
Alex-ID
agm006114055
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
437.54
ų
Cell a
8.5827
Å
Cell b
8.4061
Å
Cell c
8.4752
Å
α angle
99.09
°
β angle
117.36
°
γ angle
115.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Er5Pu
Ho
8.00 · 57.1%
Er
5.00 · 35.7%
Pu
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1780
eV/atom
Formation energy
0.1743
eV/atom
Corrected total energy
-71.3339
eV
Raw total energy
-71.3338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
20.7972
Total magnetisation
6.1572
μB

Additional Information

Prototype ID

AB5C8_158_spg1

Decomposition

Ho7Er2 HoEr5 Pu

Computed at

2023-08-13 22:26:45.290895

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: agm006114055).

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 agm006114055
data_agm006114055
_cell_length_a     8.58274
_cell_length_b     8.40614
_cell_length_c     8.47524
_cell_angle_alpha  99.08570
_cell_angle_beta   117.36137
_cell_angle_gamma  115.75020
_cell_volume       437.54210
_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 0.94105 0.63671 0.77429 1.00000
  Ho2 Ho 0.12908 0.01642 0.66100 1.00000
  Ho3 Ho 0.84106 0.20394 0.52600 1.00000
  Ho4 Ho 0.63435 0.31787 0.86979 1.00000
  Ho5 Ho 0.61435 0.70719 0.31986 1.00000
  Ho6 Ho 0.51905 0.95287 0.01678 1.00000
  Ho7 Ho 0.30586 0.33908 0.46548 1.00000
  Ho8 Ho 0.03498 0.58031 0.41251 1.00000
  Er1 Er 0.08563 0.37651 0.04016 1.00000
  Er2 Er 0.87912 0.83589 0.12848 1.00000
  Er3 Er 0.64254 0.86098 0.70858 1.00000
  Er4 Er 0.33466 0.90678 0.31920 1.00000
  Er5 Er 0.44422 0.25767 0.16536 1.00000
  Pu1 Pu 0.34405 0.50777 0.84252 1.00000
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