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HoEr6Pu

Alexandria ALEX

Alex-ID: agm005809150 · Space group: Amm2 (#38)

Basic Information

Formula
HoEr6Pu
Alex-ID
agm005809150
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
243.00
ų
Cell a
5.5982
Å
Cell b
7.0780
Å
Cell c
7.0806
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr6Pu
Ho
1.00 · 12.5%
Er
6.00 · 75.0%
Pu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
0.0539
eV/atom
Corrected total energy
-45.8564
eV
Raw total energy
-45.8564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
19.7992
Total magnetisation
6.7203
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

HoEr5 Er Pu

Computed at

2023-07-24 21:49:48.251133

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: agm005809150).

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 agm005809150
data_agm005809150
_cell_length_a     5.59823
_cell_length_b     7.07799
_cell_length_c     7.08056
_cell_angle_alpha  119.98803
_cell_angle_beta   90.00144
_cell_angle_gamma  90.00001
_cell_volume       243.00285
_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 0.99999 0.83087 0.66173 1.00000
  Er1 Er 0.00000 0.83085 0.16879 1.00000
  Er2 Er 0.00000 0.33794 0.16879 1.00000
  Er3 Er 0.00000 0.33340 0.66679 1.00000
  Er4 Er 0.50000 0.66810 0.83432 1.00000
  Er5 Er 0.50000 0.16622 0.83432 1.00000
  Er6 Er 0.50000 0.16609 0.33219 1.00000
  Pu1 Pu 0.50001 0.66654 0.33307 1.00000
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