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LiPm2IrO5

Alexandria ALEX

Alex-ID: agm005145509 · Space group: P4/mbm (#127)

Basic Information

Formula
LiPm2IrO5
Alex-ID
agm005145509
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
265.00
ų
Cell a
5.7903
Å
Cell b
6.7651
Å
Cell c
6.7651
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPm2IrO5
Li
2.00 · 11.1%
Pm
4.00 · 22.2%
Ir
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2663
eV/atom
Formation energy
-2.5565
eV/atom
Corrected total energy
-136.1507
eV
Raw total energy
-129.1278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
8.8790
Total magnetisation
4.0124
μB

Additional Information

Prototype ID

ABC2D5_70_spg127

Decomposition

Li3IrO4 Pm5(IrO6)2 Pm2O3 Ir

Computed at

2023-01-09 14:40:31.300332

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: agm005145509).

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 agm005145509
data_agm005145509
_cell_length_a     5.79030
_cell_length_b     6.76508
_cell_length_c     6.76508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.00087
_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 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.67794 0.17794 1.00000
  Pm2 Pm 0.50000 0.17794 0.32206 1.00000
  Pm3 Pm 0.50000 0.82206 0.67794 1.00000
  Pm4 Pm 0.50000 0.32206 0.82206 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.25195 0.13500 0.63500 1.00000
  O4 O 0.25195 0.86500 0.36500 1.00000
  O5 O 0.25195 0.36500 0.13500 1.00000
  O6 O 0.25195 0.63500 0.86500 1.00000
  O7 O 0.74805 0.13500 0.63500 1.00000
  O8 O 0.74805 0.63500 0.86500 1.00000
  O9 O 0.74805 0.86500 0.36500 1.00000
  O10 O 0.74805 0.36500 0.13500 1.00000
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