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Ho5Er4Pu

Alexandria ALEX

Alex-ID: agm003661183 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho5Er4Pu
Alex-ID
agm003661183
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
311.59
ų
Cell a
5.3909
Å
Cell b
8.0663
Å
Cell c
8.0663
Å
α angle
83.59
°
β angle
70.48
°
γ angle
70.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5Er4Pu
Ho
5.00 · 50.0%
Er
4.00 · 40.0%
Pu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2727
eV/atom
Formation energy
0.2688
eV/atom
Corrected total energy
-52.7875
eV
Raw total energy
-52.7875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
12.1624
Total magnetisation
-5.7912
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Ho7Er2 HoEr5 Pu

Computed at

2022-04-06 16:22:58.745680

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: agm003661183).

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 agm003661183
data_agm003661183
_cell_length_a     5.39089
_cell_length_b     8.06630
_cell_length_c     8.06630
_cell_angle_alpha  83.58877
_cell_angle_beta   70.47846
_cell_angle_gamma  70.47846
_cell_volume       311.59179
_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 0.81651 0.36897 1.00000 1.00000
  Ho2 Ho 0.18548 1.00000 0.63103 1.00000
  Ho3 Ho 0.81651 0.00000 0.36897 1.00000
  Ho4 Ho 0.18548 0.63103 0.00000 1.00000
  Ho5 Ho 0.50119 0.00000 0.00000 1.00000
  Er1 Er 0.50098 0.32620 0.67380 1.00000
  Er2 Er 0.82718 0.67380 0.67380 1.00000
  Er3 Er 0.17478 0.32620 0.32620 1.00000
  Er4 Er 0.50098 0.67380 0.32620 1.00000
  Pu1 Pu 0.00122 0.00000 0.00000 1.00000
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