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Li2CeZr2O7

Alexandria ALEX

Alex-ID: agm002284559 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li2CeZr2O7
Alex-ID
agm002284559
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
157.71
ų
Cell a
3.9516
Å
Cell b
3.9516
Å
Cell c
10.4794
Å
α angle
100.87
°
β angle
100.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CeZr2O7
O
7.00 · 58.3%
Zr
2.00 · 16.7%
Ce
1.00 · 8.3%
Li
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1755
eV/atom
Formation energy
-3.2837
eV/atom
Corrected total energy
-100.9696
eV
Raw total energy
-96.0536
eV

Electronic Structure

Indirect band gap
0.6198
eV
Direct band gap
0.6198
eV
DOS at Fermi level
-0.7550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Li2ZrO3 CeO2 ZrO2

Computed at

2019-01-04 17:53:46

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: agm002284559).

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 agm002284559
data_agm002284559
_cell_length_a     3.95161
_cell_length_b     3.95162
_cell_length_c     10.47943
_cell_angle_alpha  100.86797
_cell_angle_beta   100.86797
_cell_angle_gamma  90.00044
_cell_volume       157.71440
_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
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.58268 0.08266 0.16529 1.00000
  O3 O 0.08266 0.58268 0.16529 1.00000
  O4 O 0.41732 0.91734 0.83471 1.00000
  O5 O 0.91734 0.41732 0.83471 1.00000
  O6 O 0.28751 0.28751 0.57500 1.00000
  O7 O 0.71249 0.71249 0.42500 1.00000
  Zr1 Zr 0.61340 0.61340 0.22676 1.00000
  Zr2 Zr 0.38660 0.38660 0.77324 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.24992 0.75008 0.50000 1.00000
  Li2 Li 0.75008 0.24992 0.50000 1.00000
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