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Pu4In5

Alexandria ALEX

Alex-ID: agm009984792 · Space group: C2/m (#12)

Basic Information

Formula
Pu4In5
Alex-ID
agm009984792
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.16
ų
Cell a
5.9808
Å
Cell b
5.9808
Å
Cell c
14.1682
Å
α angle
66.70
°
β angle
66.70
°
γ angle
30.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4In5
Pu
4.00 · 44.4%
In
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-0.0386
eV/atom
Corrected total energy
-71.5237
eV
Raw total energy
-71.5237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
29.0204
Total magnetisation
-0.0907
μB

Additional Information

Prototype ID

A4B5_117_spg12

Decomposition

PuIn PuIn3

Computed at

2024-03-27 08:40:30

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: agm009984792).

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 agm009984792
data_agm009984792
_cell_length_a     5.98084
_cell_length_b     5.98084
_cell_length_c     14.16816
_cell_angle_alpha  66.70308
_cell_angle_beta   66.70308
_cell_angle_gamma  30.43288
_cell_volume       234.15670
_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
  Pu1 Pu 0.33878 0.33878 0.55761 1.00000
  Pu2 Pu 0.66122 0.66122 0.44239 1.00000
  Pu3 Pu 0.32674 0.32674 0.88718 1.00000
  Pu4 Pu 0.67326 0.67326 0.11282 1.00000
  In1 In 0.99203 0.99203 0.33397 1.00000
  In2 In 0.00797 0.00797 0.66603 1.00000
  In3 In 0.34294 0.34294 0.22075 1.00000
  In4 In 0.65706 0.65706 0.77925 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
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