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Pu6InGe5

Alexandria ALEX

Alex-ID: agm006136261 · Space group: Immm (#71)

Basic Information

Formula
Pu6InGe5
Alex-ID
agm006136261
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
269.75
ų
Cell a
4.6201
Å
Cell b
8.4725
Å
Cell c
8.4125
Å
α angle
120.24
°
β angle
105.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6InGe5
Ge
5.00 · 41.7%
In
1.00 · 8.3%
Pu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
-0.3790
eV/atom
Corrected total energy
-116.3957
eV
Raw total energy
-116.3957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
37.2345
Total magnetisation
33.3211
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pu5Ge3 PuIn3 PuGe

Computed at

2023-08-27 19:32:47.004524

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: agm006136261).

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 agm006136261
data_agm006136261
_cell_length_a     4.62005
_cell_length_b     8.47248
_cell_length_c     8.41252
_cell_angle_alpha  120.23553
_cell_angle_beta   105.93697
_cell_angle_gamma  90.00159
_cell_volume       269.74567
_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
  Ge1 Ge 0.34275 0.84275 0.68550 1.00000
  Ge2 Ge 0.67007 0.67007 0.34014 1.00000
  Ge3 Ge 0.00000 0.50000 0.00000 1.00000
  Ge4 Ge 0.32993 0.32993 0.65986 1.00000
  Ge5 Ge 0.65725 0.15725 0.31450 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.17243 0.43255 0.34485 1.00000
  Pu2 Pu 0.17242 0.91230 0.34485 1.00000
  Pu3 Pu 0.50000 0.26665 1.00000 1.00000
  Pu4 Pu 0.50000 0.73335 0.00000 1.00000
  Pu5 Pu 0.82758 0.08770 0.65515 1.00000
  Pu6 Pu 0.82757 0.56745 0.65515 1.00000
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