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Pr5PuIn6

Alexandria ALEX

Alex-ID: agm006116044 · Space group: Immm (#71)

Basic Information

Formula
Pr5PuIn6
Alex-ID
agm006116044
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
352.59
ų
Cell a
5.4987
Å
Cell b
7.7749
Å
Cell c
9.5189
Å
α angle
114.11
°
β angle
106.68
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5PuIn6
Pr
5.00 · 41.7%
In
6.00 · 50.0%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.3980
eV/atom
Corrected total energy
-59.6458
eV
Raw total energy
-59.6458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.5738
Total magnetisation
5.7668
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Pr3In5 Pu PrIn

Computed at

2023-08-28 23:56:58.504513

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: agm006116044).

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 agm006116044
data_agm006116044
_cell_length_a     5.49867
_cell_length_b     7.77494
_cell_length_c     9.51891
_cell_angle_alpha  114.10847
_cell_angle_beta   106.68436
_cell_angle_gamma  90.01264
_cell_volume       352.58897
_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 0.66483 0.16487 0.32964 1.00000
  Pr2 Pr 0.33284 0.33282 0.66576 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66716 0.66718 0.33424 1.00000
  Pr5 Pr 0.33517 0.83513 0.67036 1.00000
  In1 In 0.83375 0.58400 0.66759 1.00000
  In2 In 0.83378 0.08355 0.66754 1.00000
  In3 In 0.50002 0.75090 0.00000 1.00000
  In4 In 0.49998 0.24910 1.00000 1.00000
  In5 In 0.16622 0.91645 0.33246 1.00000
  In6 In 0.16625 0.41600 0.33241 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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