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Ho2Er8Pu

Alexandria ALEX

Alex-ID: agm005994119 · Space group: Immm (#71)

Basic Information

Formula
Ho2Er8Pu
Alex-ID
agm005994119
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
339.12
ų
Cell a
5.4448
Å
Cell b
7.7856
Å
Cell c
9.3039
Å
α angle
114.73
°
β angle
107.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er8Pu
Pu
1.00 · 9.1%
Ho
2.00 · 18.2%
Er
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
0.1254
eV/atom
Corrected total energy
-58.6127
eV
Raw total energy
-58.6127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
20.2633
Total magnetisation
-6.9931
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Ho7Er2 HoEr5 Pu

Computed at

2023-10-19 16:24:57.766287

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: agm005994119).

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 agm005994119
data_agm005994119
_cell_length_a     5.44477
_cell_length_b     7.78559
_cell_length_c     9.30393
_cell_angle_alpha  114.73288
_cell_angle_beta   107.01401
_cell_angle_gamma  90.00001
_cell_volume       339.12360
_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
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Ho1 Ho 0.19800 0.69798 0.39599 1.00000
  Ho2 Ho 0.80200 0.30202 0.60401 1.00000
  Er1 Er 0.63504 0.84859 0.27008 1.00000
  Er2 Er 0.36497 0.57852 0.72994 1.00000
  Er3 Er 0.16774 0.16775 0.33549 1.00000
  Er4 Er 0.99999 0.28289 0.99999 1.00000
  Er5 Er 0.83226 0.83225 0.66451 1.00000
  Er6 Er 0.63503 0.42148 0.27006 1.00000
  Er7 Er 0.36496 0.15141 0.72992 1.00000
  Er8 Er 0.00001 0.71711 0.00001 1.00000
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