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Li2GdZr2O7

Alexandria ALEX

Alex-ID: agm002284562 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li2GdZr2O7
Alex-ID
agm002284562
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
158.65
ų
Cell a
3.9876
Å
Cell b
3.9876
Å
Cell c
10.3670
Å
α angle
101.08
°
β angle
101.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2GdZr2O7
Gd
1.00 · 8.3%
O
7.00 · 58.3%
Zr
2.00 · 16.7%
Li
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
-3.1570
eV/atom
Corrected total energy
-107.5961
eV
Raw total energy
-102.6801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.7798
Total magnetisation
8.0449
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Li2ZrO3 LiO8 Gd2O3 ZrO2

Computed at

2019-01-04 17:53:48

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: agm002284562).

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 agm002284562
data_agm002284562
_cell_length_a     3.98764
_cell_length_b     3.98762
_cell_length_c     10.36701
_cell_angle_alpha  101.07541
_cell_angle_beta   101.07543
_cell_angle_gamma  90.00013
_cell_volume       158.64768
_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
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.58291 0.08296 0.16539 1.00000
  O3 O 0.08296 0.58291 0.16539 1.00000
  O4 O 0.41709 0.91704 0.83461 1.00000
  O5 O 0.91704 0.41709 0.83461 1.00000
  O6 O 0.28673 0.28673 0.57338 1.00000
  O7 O 0.71327 0.71327 0.42662 1.00000
  Zr1 Zr 0.61327 0.61327 0.22604 1.00000
  Zr2 Zr 0.38673 0.38673 0.77396 1.00000
  Li1 Li 0.25056 0.74944 0.50000 1.00000
  Li2 Li 0.74944 0.25056 0.50000 1.00000
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