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Pu3In11

Alexandria ALEX

Alex-ID: agm009754498 · Space group: Immm (#71)

Basic Information

Formula
Pu3In11
Alex-ID
agm009754498
Elements
2
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
369.16
ų
Cell a
9.1580
Å
Cell b
9.1580
Å
Cell c
13.0970
Å
α angle
44.37
°
β angle
44.37
°
γ angle
29.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3In11
Pu
3.00 · 21.4%
In
11.00 · 78.6%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
-0.0506
eV/atom
Corrected total energy
-74.1709
eV
Raw total energy
-74.1709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
36.1070
Total magnetisation
17.7376
μB

Additional Information

Prototype ID

A3B11_11_spg71

Decomposition

PuIn3 In

Computed at

2024-03-26 19:08:50

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: agm009754498).

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 agm009754498
data_agm009754498
_cell_length_a     9.15801
_cell_length_b     9.15801
_cell_length_c     13.09700
_cell_angle_alpha  44.36934
_cell_angle_beta   44.36934
_cell_angle_gamma  29.97908
_cell_volume       369.15668
_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 0.50033 0.50033 0.20323 1.00000
  Pu2 Pu 0.49967 0.49967 0.79677 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  In1 In 0.12234 0.12234 0.51832 1.00000
  In2 In 0.67041 0.67041 0.82942 1.00000
  In3 In 0.22187 0.22187 0.92864 1.00000
  In4 In 0.87766 0.87766 0.48168 1.00000
  In5 In 0.77813 0.77813 0.07136 1.00000
  In6 In 0.00000 0.00000 0.00000 1.00000
  In7 In 0.32959 0.32959 0.17058 1.00000
  In8 In 0.12271 0.12271 0.23663 1.00000
  In9 In 0.87729 0.87729 0.76337 1.00000
  In10 In 0.77825 0.77825 0.37238 1.00000
  In11 In 0.22175 0.22175 0.62762 1.00000
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