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Pr12Er6Pu

Alexandria ALEX

Alex-ID: agm006118327 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pr12Er6Pu
Alex-ID
agm006118327
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
645.55
ų
Cell a
9.6148
Å
Cell b
9.6148
Å
Cell c
9.6148
Å
α angle
110.90
°
β angle
110.90
°
γ angle
110.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Er6Pu
Pr
12.00 · 63.2%
Er
6.00 · 31.6%
Pu
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
0.0424
eV/atom
Corrected total energy
-98.3098
eV
Raw total energy
-98.3098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.8165
Total magnetisation
6.9769
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

Pr2Er7 Pr Pu

Computed at

2023-08-26 10:20:12.845247

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: agm006118327).

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 agm006118327
data_agm006118327
_cell_length_a     9.61478
_cell_length_b     9.61478
_cell_length_c     9.61478
_cell_angle_alpha  110.89821
_cell_angle_beta   110.89820
_cell_angle_gamma  110.89820
_cell_volume       645.55003
_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 0.37349 0.05891 0.58167 1.00000
  Pr2 Pr 0.05891 0.58167 0.37349 1.00000
  Pr3 Pr 0.58167 0.37349 0.05891 1.00000
  Pr4 Pr 0.62651 0.94109 0.41833 1.00000
  Pr5 Pr 0.94109 0.41833 0.62651 1.00000
  Pr6 Pr 0.41833 0.62651 0.94109 1.00000
  Pr7 Pr 0.10341 0.15512 0.74017 1.00000
  Pr8 Pr 0.25983 0.89659 0.84488 1.00000
  Pr9 Pr 0.84488 0.25983 0.89659 1.00000
  Pr10 Pr 0.89659 0.84488 0.25983 1.00000
  Pr11 Pr 0.74017 0.10341 0.15512 1.00000
  Pr12 Pr 0.15512 0.74017 0.10341 1.00000
  Er1 Er 0.21424 0.31654 0.46870 1.00000
  Er2 Er 0.68346 0.53130 0.78576 1.00000
  Er3 Er 0.53130 0.78576 0.68346 1.00000
  Er4 Er 0.78576 0.68346 0.53130 1.00000
  Er5 Er 0.31654 0.46870 0.21424 1.00000
  Er6 Er 0.46870 0.21424 0.31654 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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