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Li2CeZnO4

Alexandria ALEX

Alex-ID: agm004775488 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Li2CeZnO4
Alex-ID
agm004775488
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
184.69
ų
Cell a
3.3289
Å
Cell b
6.0792
Å
Cell c
9.4890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CeZnO4
Li
4.00 · 25.0%
Ce
2.00 · 12.5%
Zn
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2263
eV/atom
Formation energy
-2.4792
eV/atom
Corrected total energy
-101.4121
eV
Raw total energy
-95.7938
eV

Electronic Structure

Indirect band gap
0.4966
eV
Direct band gap
0.5504
eV
DOS at Fermi level
-0.4971
Total magnetisation
-0.1816
μB

Additional Information

Prototype ID

ABC2D4_407_spg63

Decomposition

Li10Zn4O9 CeO2 ZnO

Computed at

2022-07-16 21:17:56.562342

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: agm004775488).

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 agm004775488
data_agm004775488
_cell_length_a     3.32892
_cell_length_b     6.07920
_cell_length_c     9.48901
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.89025
_cell_volume       184.69261
_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 0.40707 0.81414 0.54081 1.00000
  Li2 Li 0.59293 0.18586 0.04081 1.00000
  Li3 Li 0.59293 0.18586 0.45919 1.00000
  Li4 Li 0.40707 0.81414 0.95919 1.00000
  Ce1 Ce 0.08294 0.16587 0.75000 1.00000
  Ce2 Ce 0.91706 0.83413 0.25000 1.00000
  Zn1 Zn 0.81132 0.62264 0.75000 1.00000
  Zn2 Zn 0.18868 0.37736 0.25000 1.00000
  O1 O 0.32425 0.64851 0.12294 1.00000
  O2 O 0.67575 0.35149 0.62294 1.00000
  O3 O 0.67575 0.35149 0.87706 1.00000
  O4 O 0.32425 0.64851 0.37706 1.00000
  O5 O 0.00000 0.00000 0.50000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.41041 0.82081 0.75000 1.00000
  O8 O 0.58959 0.17919 0.25000 1.00000
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