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Pr6Nd2Pu

Alexandria ALEX

Alex-ID: agm005683728 · Space group: Ibam (#72)

Basic Information

Formula
Pr6Nd2Pu
Alex-ID
agm005683728
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
626.22
ų
Cell a
6.7444
Å
Cell b
11.2653
Å
Cell c
11.2654
Å
α angle
50.89
°
β angle
72.50
°
γ angle
72.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Nd2Pu
Pr
12.00 · 66.7%
Nd
4.00 · 22.2%
Pu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
0.1172
eV/atom
Corrected total energy
-103.0502
eV
Raw total energy
-103.0502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
34.2145
Total magnetisation
12.0936
μB

Additional Information

Prototype ID

AB2C6_2762_spg72

Decomposition

Pr PrNd2 Pu

Computed at

2023-07-09 10:05:20.516098

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: agm005683728).

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 agm005683728
data_agm005683728
_cell_length_a     6.74438
_cell_length_b     11.26534
_cell_length_c     11.26535
_cell_angle_alpha  50.88998
_cell_angle_beta   72.49687
_cell_angle_gamma  72.49686
_cell_volume       626.21587
_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 0.58520 0.66549 0.66454 1.00000
  Pr2 Pr 0.91480 0.33546 0.33451 1.00000
  Pr3 Pr 0.41480 0.33451 0.33546 1.00000
  Pr4 Pr 0.08520 0.66454 0.66549 1.00000
  Pr5 Pr 0.86319 0.97437 0.30005 1.00000
  Pr6 Pr 0.63681 0.69995 0.02563 1.00000
  Pr7 Pr 0.13681 0.02563 0.69995 1.00000
  Pr8 Pr 0.36319 0.30005 0.97437 1.00000
  Pr9 Pr 0.02743 0.65796 0.28751 1.00000
  Pr10 Pr 0.47257 0.71249 0.34204 1.00000
  Pr11 Pr 0.97257 0.34204 0.71249 1.00000
  Pr12 Pr 0.52743 0.28751 0.65796 1.00000
  Nd1 Nd 0.19699 0.62592 0.98104 1.00000
  Nd2 Nd 0.30301 0.01896 0.37408 1.00000
  Nd3 Nd 0.80301 0.37408 0.01896 1.00000
  Nd4 Nd 0.69699 0.98104 0.62592 1.00000
  Pu1 Pu 0.25000 0.00008 0.99992 1.00000
  Pu2 Pu 0.75000 0.99992 0.00008 1.00000
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