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LiIrWO6

Alexandria ALEX

Alex-ID: agm005079731 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
LiIrWO6
Alex-ID
agm005079731
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
203.38
ų
Cell a
4.7360
Å
Cell b
4.7360
Å
Cell c
9.0677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiIrWO6
Li
2.00 · 11.1%
Ir
2.00 · 11.1%
W
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-1.7658
eV/atom
Corrected total energy
-138.7390
eV
Raw total energy
-121.6095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
10.8168
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Li(IrO3)2 Li2WO4 WO3 IrO2

Computed at

2022-08-09 02:36:31.981490

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: agm005079731).

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 agm005079731
data_agm005079731
_cell_length_a     4.73596
_cell_length_b     4.73596
_cell_length_c     9.06769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.38247
_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 0.50000 0.50000 0.50387 1.00000
  Li2 Li 0.00000 0.00000 0.00387 1.00000
  Ir1 Ir 0.50000 0.50000 0.82964 1.00000
  Ir2 Ir 0.00000 0.00000 0.32964 1.00000
  W1 W 0.50000 0.50000 0.17129 1.00000
  W2 W 0.00000 0.00000 0.67129 1.00000
  O1 O 0.18466 0.81534 0.50111 1.00000
  O2 O 0.81534 0.18466 0.50111 1.00000
  O3 O 0.31533 0.31533 0.00111 1.00000
  O4 O 0.68466 0.68466 0.00111 1.00000
  O5 O 0.20942 0.79058 0.17844 1.00000
  O6 O 0.79058 0.20942 0.17844 1.00000
  O7 O 0.29058 0.29058 0.67844 1.00000
  O8 O 0.70942 0.70942 0.67844 1.00000
  O9 O 0.79024 0.20976 0.81806 1.00000
  O10 O 0.20976 0.79024 0.81806 1.00000
  O11 O 0.70976 0.70976 0.31806 1.00000
  O12 O 0.29024 0.29024 0.31806 1.00000
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