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LiCeInO4

Alexandria ALEX

Alex-ID: agm005059613 · Space group: Cmcm (#63)

Basic Information

Formula
LiCeInO4
Alex-ID
agm005059613
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
201.86
ų
Cell a
5.5458
Å
Cell b
5.5458
Å
Cell c
7.1282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCeInO4
Li
2.00 · 14.3%
Ce
2.00 · 14.3%
In
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1473
eV/atom
Formation energy
-2.7134
eV/atom
Corrected total energy
-98.8884
eV
Raw total energy
-93.2701
eV

Electronic Structure

Indirect band gap
1.7119
eV
Direct band gap
1.7119
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_30_spg63

Decomposition

LiInO2 CeO2

Computed at

2022-07-15 11:25:33.404596

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: agm005059613).

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 agm005059613
data_agm005059613
_cell_length_a     5.54578
_cell_length_b     5.54578
_cell_length_c     7.12823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.96520
_cell_volume       201.85787
_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 0.15945 0.84055 0.25000 1.00000
  Li2 Li 0.84055 0.15945 0.75000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  In1 In 0.84351 0.15649 0.25000 1.00000
  In2 In 0.15649 0.84351 0.75000 1.00000
  O1 O 0.25183 0.25404 0.75000 1.00000
  O2 O 0.74596 0.74817 0.75000 1.00000
  O3 O 0.73455 0.26545 0.99739 1.00000
  O4 O 0.73455 0.26545 0.50261 1.00000
  O5 O 0.26545 0.73455 0.00261 1.00000
  O6 O 0.26545 0.73455 0.49739 1.00000
  O7 O 0.74817 0.74596 0.25000 1.00000
  O8 O 0.25404 0.25183 0.25000 1.00000
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