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Pr6Er2Pu

Alexandria ALEX

Alex-ID: agm005684227 · Space group: P-1 (#2)

Basic Information

Formula
Pr6Er2Pu
Alex-ID
agm005684227
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
613.05
ų
Cell a
6.3259
Å
Cell b
9.1028
Å
Cell c
12.7591
Å
α angle
57.15
°
β angle
85.41
°
γ angle
83.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Er2Pu
Pr
12.00 · 66.7%
Er
4.00 · 22.2%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
0.0764
eV/atom
Corrected total energy
-102.9475
eV
Raw total energy
-102.9475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
36.7636
Total magnetisation
12.5720
μB

Additional Information

Prototype ID

AB2C6_2007_spg2

Decomposition

Pr2Er7 Pr Pu

Computed at

2023-07-10 12:43:08.102429

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: agm005684227).

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 agm005684227
data_agm005684227
_cell_length_a     6.32592
_cell_length_b     9.10275
_cell_length_c     12.75914
_cell_angle_alpha  57.14941
_cell_angle_beta   85.40599
_cell_angle_gamma  83.45018
_cell_volume       613.04947
_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 0.63619 0.47393 0.69729 1.00000
  Pr2 Pr 0.86391 0.35648 0.47087 1.00000
  Pr3 Pr 0.36381 0.52607 0.30271 1.00000
  Pr4 Pr 0.13609 0.64352 0.52913 1.00000
  Pr5 Pr 0.13947 0.97829 0.19071 1.00000
  Pr6 Pr 0.74261 0.58292 0.91625 1.00000
  Pr7 Pr 0.86053 0.02171 0.80929 1.00000
  Pr8 Pr 0.25739 0.41708 0.08375 1.00000
  Pr9 Pr 0.85885 0.69576 0.13565 1.00000
  Pr10 Pr 0.63804 0.81496 0.35752 1.00000
  Pr11 Pr 0.14115 0.30424 0.86435 1.00000
  Pr12 Pr 0.36196 0.18504 0.64248 1.00000
  Er1 Er 0.24926 0.75480 0.74922 1.00000
  Er2 Er 0.25076 0.08133 0.41842 1.00000
  Er3 Er 0.75074 0.24520 0.25078 1.00000
  Er4 Er 0.74924 0.91867 0.58158 1.00000
  Pu1 Pu 0.36481 0.86282 0.97280 1.00000
  Pu2 Pu 0.63519 0.13718 0.02720 1.00000
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