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Li2Pu3In7

Alexandria ALEX

Alex-ID: agm026370381 · Space group: R-3m (#166)

Basic Information

Formula
Li2Pu3In7
Alex-ID
agm026370381
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
291.61
ų
Cell a
6.0560
Å
Cell b
6.0560
Å
Cell c
9.8283
Å
α angle
72.00
°
β angle
108.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pu3In7
Li
2.00 · 16.7%
Pu
3.00 · 25.0%
In
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.1160
eV/atom
Corrected total energy
-67.6026
eV
Raw total energy
-67.6026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
31.7790
Total magnetisation
17.9633
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

LiPuIn2 PuIn3

Computed at

2025-05-16 20:54:40

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: agm026370381).

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 agm026370381
data_agm026370381
_cell_length_a     6.05605
_cell_length_b     6.05605
_cell_length_c     9.82833
_cell_angle_alpha  72.00356
_cell_angle_beta   107.99644
_cell_angle_gamma  120.00533
_cell_volume       291.61277
_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
  Li1 Li 0.66544 0.33456 0.99387 1.00000
  Li2 Li 0.33456 0.66544 0.00613 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.85871 0.14129 0.57666 1.00000
  Pu3 Pu 0.14129 0.85871 0.42334 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.41699 0.07135 0.76321 1.00000
  In3 In 0.92865 0.58301 0.76321 1.00000
  In4 In 0.41784 0.58216 0.76465 1.00000
  In5 In 0.58301 0.92865 0.23679 1.00000
  In6 In 0.58216 0.41784 0.23535 1.00000
  In7 In 0.07135 0.41699 0.23679 1.00000
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