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Pu2In7

Alexandria ALEX

Alex-ID: agm009703307 · Space group: C2/m (#12)

Basic Information

Formula
Pu2In7
Alex-ID
agm009703307
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.57
ų
Cell a
6.0564
Å
Cell b
6.0564
Å
Cell c
9.6936
Å
α angle
69.65
°
β angle
69.65
°
γ angle
45.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2In7
Pu
2.00 · 22.2%
In
7.00 · 77.8%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-0.0678
eV/atom
Corrected total energy
-48.6619
eV
Raw total energy
-48.6619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
26.2740
Total magnetisation
11.6970
μB

Additional Information

Prototype ID

A2B7_153_spg69

Decomposition

PuIn3 In

Computed at

2024-03-27 08:55:49

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: agm009703307).

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 agm009703307
data_agm009703307
_cell_length_a     6.05636
_cell_length_b     6.05636
_cell_length_c     9.69360
_cell_angle_alpha  69.65389
_cell_angle_beta   69.65389
_cell_angle_gamma  45.67701
_cell_volume       235.57302
_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 0.33663 0.33663 0.73102 1.00000
  Pu2 Pu 0.66337 0.66337 0.26898 1.00000
  In1 In 0.32784 0.32784 0.39422 1.00000
  In2 In 0.67216 0.67216 0.60578 1.00000
  In3 In 0.00234 0.00234 0.16595 1.00000
  In4 In 0.99766 0.99766 0.83405 1.00000
  In5 In 0.00000 0.00000 0.50000 1.00000
  In6 In 0.34586 0.34586 0.06637 1.00000
  In7 In 0.65414 0.65414 0.93363 1.00000
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