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LiMoIrO6

Alexandria ALEX

Alex-ID: agm005079736 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
LiMoIrO6
Alex-ID
agm005079736
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
203.21
ų
Cell a
4.7406
Å
Cell b
4.7406
Å
Cell c
9.0424
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMoIrO6
Li
2.00 · 11.1%
Mo
2.00 · 11.1%
Ir
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-1.7148
eV/atom
Corrected total energy
-133.5766
eV
Raw total energy
-118.0871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0594
eV
DOS at Fermi level
10.2287
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Li(IrO3)2 Li2MoO4 MoO3 IrO2

Computed at

2022-08-09 02:18:22.895255

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: agm005079736).

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 agm005079736
data_agm005079736
_cell_length_a     4.74057
_cell_length_b     4.74057
_cell_length_c     9.04238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.20952
_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 0.50352 1.00000
  Li2 Li 0.00000 0.00000 0.00352 1.00000
  Mo1 Mo 0.50000 0.50000 0.17322 1.00000
  Mo2 Mo 0.00000 0.00000 0.67322 1.00000
  Ir1 Ir 0.50000 0.50000 0.82916 1.00000
  Ir2 Ir 0.00000 0.00000 0.32916 1.00000
  O1 O 0.18195 0.81805 0.50027 1.00000
  O2 O 0.81805 0.18195 0.50027 1.00000
  O3 O 0.31805 0.31805 0.00027 1.00000
  O4 O 0.68195 0.68195 0.00027 1.00000
  O5 O 0.20979 0.79021 0.17981 1.00000
  O6 O 0.79021 0.20979 0.17981 1.00000
  O7 O 0.29021 0.29021 0.67981 1.00000
  O8 O 0.70979 0.70979 0.67981 1.00000
  O9 O 0.78845 0.21155 0.81696 1.00000
  O10 O 0.21155 0.78845 0.81696 1.00000
  O11 O 0.71155 0.71155 0.31696 1.00000
  O12 O 0.28845 0.28845 0.31696 1.00000
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