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Li2Pu3Ir7

Alexandria ALEX

Alex-ID: agm024928501 · Space group: R-3m (#166)

Basic Information

Formula
Li2Pu3Ir7
Alex-ID
agm024928501
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.57
ų
Cell a
8.8879
Å
Cell b
8.8879
Å
Cell c
8.8879
Å
α angle
35.12
°
β angle
35.12
°
γ angle
35.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pu3Ir7
Li
2.00 · 16.7%
Pu
3.00 · 25.0%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-0.4036
eV/atom
Corrected total energy
-113.6942
eV
Raw total energy
-113.6942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.0410
Total magnetisation
14.2721
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Li2Ir PuIr2

Computed at

2025-05-16 20:34:38

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: agm024928501).

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 agm024928501
data_agm024928501
_cell_length_a     8.88788
_cell_length_b     8.88788
_cell_length_c     8.88788
_cell_angle_alpha  35.12471
_cell_angle_beta   35.12471
_cell_angle_gamma  35.12471
_cell_volume       207.56643
_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 0.33593 0.33593 0.33593 1.00000
  Li2 Li 0.66407 0.66407 0.66407 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.14041 0.14041 0.14041 1.00000
  Pu3 Pu 0.85959 0.85959 0.85959 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.07555 0.58687 0.58687 1.00000
  Ir3 Ir 0.58687 0.58687 0.07555 1.00000
  Ir4 Ir 0.58687 0.07555 0.58687 1.00000
  Ir5 Ir 0.92445 0.41313 0.41313 1.00000
  Ir6 Ir 0.41313 0.92445 0.41313 1.00000
  Ir7 Ir 0.41313 0.41313 0.92445 1.00000
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