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LiZr3O4

Alexandria ALEX

Alex-ID: agm002158484 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LiZr3O4
Alex-ID
agm002158484
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
90.75
ų
Cell a
3.1072
Å
Cell b
5.5185
Å
Cell c
5.5177
Å
α angle
106.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZr3O4
O
4.00 · 50.0%
Zr
3.00 · 37.5%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
-2.8096
eV/atom
Corrected total energy
-69.8677
eV
Raw total energy
-67.0586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

Zr5O2 Li2ZrO3 ZrO2

Computed at

2023-03-26 04:37:02.823551

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: agm002158484).

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 agm002158484
data_agm002158484
_cell_length_a     3.10721
_cell_length_b     5.51854
_cell_length_c     5.51771
_cell_angle_alpha  106.43549
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00000
_cell_volume       90.74771
_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 0.00004 0.72891 0.22879 1.00000
  O2 O 0.50004 0.72965 0.77046 1.00000
  O3 O 0.00005 0.27138 0.77121 1.00000
  O4 O 0.50004 0.27052 0.22968 1.00000
  Zr1 Zr 0.50004 0.00008 0.50007 1.00000
  Zr2 Zr 0.00004 0.00011 0.99996 1.00000
  Zr3 Zr 0.00004 0.50020 0.50004 1.00000
  Li1 Li 0.50003 0.50009 0.00002 1.00000
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