Navigation

HEAS Data Platform · Materials Science Database

Gd2Zr2O7

Alexandria ALEX

Alex-ID: agm005239893 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Gd2Zr2O7
Alex-ID
agm005239893
Elements
3
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
297.66
ų
Cell a
7.5161
Å
Cell b
7.5161
Å
Cell c
7.5161
Å
α angle
122.27
°
β angle
118.68
°
γ angle
89.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2Zr2O7
Gd
4.00 · 18.2%
Zr
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
-3.6706
eV/atom
Corrected total energy
-240.6845
eV
Raw total energy
-230.8524
eV

Electronic Structure

Indirect band gap
0.9422
eV
Direct band gap
0.9422
eV
DOS at Fermi level
-0.0054
Total magnetisation
28.0000
μB

Additional Information

Prototype ID

A2B2C7_0_spg227

Decomposition

ZrO2 Gd2O3

Computed at

2023-05-09 05:58:56.539188

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: agm005239893).

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 agm005239893
data_agm005239893
_cell_length_a     7.51609
_cell_length_b     7.51609
_cell_length_c     7.51609
_cell_angle_alpha  122.27472
_cell_angle_beta   118.68214
_cell_angle_gamma  89.20188
_cell_volume       297.65991
_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 0.50000 0.00000 1.00000
  Gd2 Gd 0.00000 0.00000 0.50000 1.00000
  Gd3 Gd 0.50000 0.00000 0.00000 1.00000
  Gd4 Gd 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Zr4 Zr 0.00000 0.50000 0.50000 1.00000
  O1 O 0.63624 0.35281 0.74684 1.00000
  O2 O 0.10597 0.35281 0.21657 1.00000
  O3 O 0.12864 0.37864 0.75000 1.00000
  O4 O 0.10597 0.88940 0.75316 1.00000
  O5 O 0.63624 0.88940 0.28343 1.00000
  O6 O 0.67163 0.92163 0.75000 1.00000
  O7 O 0.36376 0.64719 0.25316 1.00000
  O8 O 0.89403 0.64719 0.78343 1.00000
  O9 O 0.87136 0.62136 0.25000 1.00000
  O10 O 0.89403 0.11060 0.24684 1.00000
  O11 O 0.36376 0.11060 0.71657 1.00000
  O12 O 0.32837 0.07837 0.25000 1.00000
  O13 O 0.36734 0.61734 0.75000 1.00000
  O14 O 0.63266 0.38266 0.25000 1.00000
Get direct link