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HEAS Data Platform · Materials Science Database

Li2TmZr2O7

Alexandria ALEX

Alex-ID: agm002284569 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li2TmZr2O7
Alex-ID
agm002284569
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.01
ų
Cell a
3.9496
Å
Cell b
3.9496
Å
Cell c
10.3831
Å
α angle
100.95
°
β angle
100.95
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TmZr2O7
Tm
1.00 · 8.3%
O
7.00 · 58.3%
Zr
2.00 · 16.7%
Li
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
-3.1408
eV/atom
Corrected total energy
-97.7923
eV
Raw total energy
-92.8763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.2462
Total magnetisation
1.0200
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Tm4Zr3O12 Li2ZrO3 LiO8 ZrO2

Computed at

2019-01-04 17:54:06

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: agm002284569).

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 agm002284569
data_agm002284569
_cell_length_a     3.94959
_cell_length_b     3.94960
_cell_length_c     10.38314
_cell_angle_alpha  100.95471
_cell_angle_beta   100.95418
_cell_angle_gamma  89.99236
_cell_volume       156.01230
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.57975 0.07965 0.15834 1.00000
  O3 O 0.07966 0.57974 0.15834 1.00000
  O4 O 0.42025 0.92035 0.84166 1.00000
  O5 O 0.92034 0.42026 0.84166 1.00000
  O6 O 0.28805 0.28805 0.57604 1.00000
  O7 O 0.71195 0.71195 0.42396 1.00000
  Zr1 Zr 0.61221 0.61220 0.22348 1.00000
  Zr2 Zr 0.38779 0.38780 0.77652 1.00000
  Li1 Li 0.25066 0.74934 0.50000 1.00000
  Li2 Li 0.74934 0.25066 0.50000 1.00000
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