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GdZrO4

Alexandria ALEX

Alex-ID: agm002174091 · Space group: I4_1/amd (#141)

Basic Information

Formula
GdZrO4
Alex-ID
agm002174091
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
149.45
ų
Cell a
5.3266
Å
Cell b
5.3266
Å
Cell c
6.4756
Å
α angle
114.29
°
β angle
114.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdZrO4
Gd
2.00 · 16.7%
O
8.00 · 66.7%
Zr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-3.4520
eV/atom
Corrected total energy
-126.3473
eV
Raw total energy
-120.7289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0287
eV
DOS at Fermi level
8.1813
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

ZrO2 O2 Gd2O3

Computed at

2018-08-23 02:07:21

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: agm002174091).

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 agm002174091
data_agm002174091
_cell_length_a     5.32658
_cell_length_b     5.32658
_cell_length_c     6.47559
_cell_angle_alpha  114.28533
_cell_angle_beta   114.28533
_cell_angle_gamma  90.00000
_cell_volume       149.45324
_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
  Gd2 Gd 0.25000 0.75000 0.50000 1.00000
  O1 O 0.39177 0.87439 0.24957 1.00000
  O2 O 0.39219 0.37482 0.25043 1.00000
  O3 O 0.12561 0.14219 0.75043 1.00000
  O4 O 0.62518 0.14177 0.74957 1.00000
  O5 O 0.62482 0.60823 0.75043 1.00000
  O6 O 0.12439 0.60781 0.74957 1.00000
  O7 O 0.85823 0.87561 0.25043 1.00000
  O8 O 0.85781 0.37518 0.24957 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
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