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HEAS Data Platform · Materials Science Database

LiPuIrO6

Alexandria ALEX

Alex-ID: agm005079751 · Space group: P-31c (#163)

Basic Information

Formula
LiPuIrO6
Alex-ID
agm005079751
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
224.87
ų
Cell a
5.2218
Å
Cell b
5.2218
Å
Cell c
9.5230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPuIrO6
Li
2.00 · 11.1%
Pu
2.00 · 11.1%
Ir
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-2.1528
eV/atom
Corrected total energy
-148.4617
eV
Raw total energy
-140.0342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3592
Total magnetisation
-0.0230
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

LiPuO4 IrO2

Computed at

2022-08-09 02:22:55.975842

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: agm005079751).

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 agm005079751
data_agm005079751
_cell_length_a     5.22175
_cell_length_b     5.22175
_cell_length_c     9.52300
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       224.87280
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.33333 0.66667 0.25000 1.00000
  Pu2 Pu 0.66667 0.33333 0.75000 1.00000
  Ir1 Ir 0.66667 0.33333 0.25000 1.00000
  Ir2 Ir 0.33333 0.66667 0.75000 1.00000
  O1 O 0.65796 0.64987 0.13525 1.00000
  O2 O 0.99191 0.34204 0.13525 1.00000
  O3 O 0.34204 0.99191 0.63525 1.00000
  O4 O 0.00809 0.65796 0.86475 1.00000
  O5 O 0.35013 0.34204 0.36475 1.00000
  O6 O 0.99191 0.64987 0.36475 1.00000
  O7 O 0.64987 0.99191 0.86475 1.00000
  O8 O 0.65796 0.00809 0.36475 1.00000
  O9 O 0.00809 0.35013 0.63525 1.00000
  O10 O 0.35013 0.00809 0.13525 1.00000
  O11 O 0.64987 0.65796 0.63525 1.00000
  O12 O 0.34204 0.35013 0.86475 1.00000
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