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Er5PuRu4

Alexandria ALEX

Alex-ID: agm006125353 · Space group: C2/m (#12)

Basic Information

Formula
Er5PuRu4
Alex-ID
agm006125353
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.19
ų
Cell a
4.6499
Å
Cell b
6.6476
Å
Cell c
7.7291
Å
α angle
85.85
°
β angle
107.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5PuRu4
Er
5.00 · 50.0%
Pu
1.00 · 10.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-0.2997
eV/atom
Corrected total energy
-77.2467
eV
Raw total energy
-77.2467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
10.8878
Total magnetisation
3.8929
μB

Additional Information

Prototype ID

AB4C5_606_spg12

Decomposition

Er4Ru3 Er2PuRu2 Er5Ru2

Computed at

2023-10-18 00:44:44

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: agm006125353).

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 agm006125353
data_agm006125353
_cell_length_a     4.64993
_cell_length_b     6.64756
_cell_length_c     7.72911
_cell_angle_alpha  85.85469
_cell_angle_beta   107.50604
_cell_angle_gamma  90.00000
_cell_volume       227.19156
_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 0.16887 0.00584 0.33774 1.00000
  Er2 Er 0.16711 0.50319 0.33423 1.00000
  Er3 Er 0.83289 0.49681 0.66577 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.83113 0.99416 0.66226 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.65514 0.75710 0.31028 1.00000
  Ru2 Ru 0.99792 0.23285 0.99584 1.00000
  Ru3 Ru 0.34486 0.24290 0.68972 1.00000
  Ru4 Ru 0.00208 0.76715 0.00416 1.00000
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