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ErPu5Rh6

Alexandria ALEX

Alex-ID: agm006114987 · Space group: P2/m (#10)

Basic Information

Formula
ErPu5Rh6
Alex-ID
agm006114987
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
239.71
ų
Cell a
4.8330
Å
Cell b
6.9083
Å
Cell c
7.4739
Å
α angle
90.00
°
β angle
73.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPu5Rh6
Er
1.00 · 8.3%
Rh
6.00 · 50.0%
Pu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.4584
eV/atom
Corrected total energy
-125.8322
eV
Raw total energy
-125.8322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
49.0978
Total magnetisation
4.5297
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PuRh ErRh

Computed at

2023-09-20 04:51:10.547423

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: agm006114987).

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 agm006114987
data_agm006114987
_cell_length_a     4.83299
_cell_length_b     6.90825
_cell_length_c     7.47391
_cell_angle_alpha  90.00027
_cell_angle_beta   73.86903
_cell_angle_gamma  90.00011
_cell_volume       239.71070
_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
  Er1 Er 0.00005 1.00000 0.99992 1.00000
  Rh1 Rh 0.86877 0.75275 0.32567 1.00000
  Rh2 Rh 0.86877 0.24725 0.32567 1.00000
  Rh3 Rh 0.49993 0.24739 0.99996 1.00000
  Rh4 Rh 0.49993 0.75261 0.99996 1.00000
  Rh5 Rh 0.13129 0.75237 0.67438 1.00000
  Rh6 Rh 0.13129 0.24763 0.67439 1.00000
  Pu1 Pu 0.64378 0.50000 0.66187 1.00000
  Pu2 Pu 0.35390 0.00000 0.33593 1.00000
  Pu3 Pu 0.99979 0.50000 0.00017 1.00000
  Pu4 Pu 0.64626 0.00000 0.66418 1.00000
  Pu5 Pu 0.35626 0.50000 0.33790 1.00000
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