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Pr4Er5Pu

Alexandria ALEX

Alex-ID: agm006075868 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Er5Pu
Alex-ID
agm006075868
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.11
ų
Cell a
5.3903
Å
Cell b
8.4302
Å
Cell c
9.3216
Å
α angle
120.68
°
β angle
106.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Er5Pu
Pr
4.00 · 40.0%
Er
5.00 · 50.0%
Pu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3106
eV/atom
Formation energy
0.3088
eV/atom
Corrected total energy
-53.1941
eV
Raw total energy
-53.1941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
18.0163
Total magnetisation
-5.8130
μB

Additional Information

Prototype ID

AB4C5_449_spg12

Decomposition

Pr2Er7 Pr Pu

Computed at

2023-10-18 06:10:30

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: agm006075868).

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 agm006075868
data_agm006075868
_cell_length_a     5.39029
_cell_length_b     8.43023
_cell_length_c     9.32156
_cell_angle_alpha  120.67598
_cell_angle_beta   106.80592
_cell_angle_gamma  89.99999
_cell_volume       343.10828
_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
  Pr1 Pr 0.32411 0.04832 0.64822 1.00000
  Pr2 Pr 0.98192 0.18407 0.96385 1.00000
  Pr3 Pr 0.67589 0.95168 0.35178 1.00000
  Pr4 Pr 0.01808 0.81593 0.03615 1.00000
  Er1 Er 0.85614 0.36889 0.71227 1.00000
  Er2 Er 0.78830 0.69857 0.57659 1.00000
  Er3 Er 0.21170 0.30143 0.42341 1.00000
  Er4 Er 0.50000 0.50000 0.00000 1.00000
  Er5 Er 0.14386 0.63111 0.28773 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
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