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Li2ThZr2O7

Alexandria ALEX

Alex-ID: agm002284568 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2ThZr2O7
Alex-ID
agm002284568
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
158.91
ų
Cell a
3.9538
Å
Cell b
3.9538
Å
Cell c
10.5435
Å
α angle
100.81
°
β angle
100.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ThZr2O7
O
7.00 · 58.3%
Zr
2.00 · 16.7%
Th
1.00 · 8.3%
Li
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
-3.4248
eV/atom
Corrected total energy
-104.1512
eV
Raw total energy
-99.2352
eV

Electronic Structure

Indirect band gap
2.9835
eV
Direct band gap
3.0335
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Li2ZrO3 ThO2 ZrO2

Computed at

2019-01-04 17:53:59

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: agm002284568).

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 agm002284568
data_agm002284568
_cell_length_a     3.95376
_cell_length_b     3.95376
_cell_length_c     10.54353
_cell_angle_alpha  100.81324
_cell_angle_beta   100.81255
_cell_angle_gamma  89.99978
_cell_volume       158.91247
_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 0.58389 0.08397 0.16787 1.00000
  O3 O 0.08395 0.58389 0.16787 1.00000
  O4 O 0.41611 0.91603 0.83213 1.00000
  O5 O 0.91605 0.41611 0.83213 1.00000
  O6 O 0.28722 0.28722 0.57434 1.00000
  O7 O 0.71278 0.71278 0.42566 1.00000
  Zr1 Zr 0.61455 0.61454 0.22896 1.00000
  Zr2 Zr 0.38545 0.38546 0.77104 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.25058 0.74942 0.50000 1.00000
  Li2 Li 0.74942 0.25058 0.50000 1.00000
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