Gd2Zr2O7
Alexandria ALEXAlex-ID: agm003249451 · Space group: Pmna (#53)
Basic Information
Formula
Gd2Zr2O7
Alex-ID
agm003249451
Elements
3
Sites
44
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
607.26
ų
Cell a
7.5602
Å
Cell b
7.5832
Å
Cell c
10.5922
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Gd2Zr2O7
Gd
8.00 · 18.2%
Zr
8.00 · 18.2%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0855
eV/atom
Formation energy
-3.7674
eV/atom
Corrected total energy
-485.6272
eV
Raw total energy
-465.9631
eV
Electronic Structure
Indirect band gap
2.0385
eV
Direct band gap
2.0385
eV
DOS at Fermi level
0.0000
Total magnetisation
55.9978
μB
Additional Information
Prototype ID
A2B2C7_29_spg53
Decomposition
ZrO2 Gd2O3
Computed at
2021-12-24 03:08:28.870110
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: agm003249451).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003249451
data_agm003249451
_cell_length_a 7.56018
_cell_length_b 7.58323
_cell_length_c 10.59225
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 607.25933
_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 0.50000 0.00000 0.50000 1.00000
Gd2 Gd 0.50000 0.50000 0.00000 1.00000
Gd3 Gd 0.73910 0.75000 0.25000 1.00000
Gd4 Gd 0.00000 0.00000 0.00000 1.00000
Gd5 Gd 0.73910 0.25000 0.25000 1.00000
Gd6 Gd 0.26090 0.25000 0.75000 1.00000
Gd7 Gd 0.00000 0.50000 0.50000 1.00000
Gd8 Gd 0.26090 0.75000 0.75000 1.00000
Zr1 Zr 0.25541 0.75000 0.25000 1.00000
Zr2 Zr 0.74459 0.25000 0.75000 1.00000
Zr3 Zr 0.25541 0.25000 0.25000 1.00000
Zr4 Zr 0.50000 0.50000 0.50000 1.00000
Zr5 Zr 0.00000 0.50000 0.00000 1.00000
Zr6 Zr 0.74459 0.75000 0.75000 1.00000
Zr7 Zr 0.50000 0.00000 0.00000 1.00000
Zr8 Zr 0.00000 0.00000 0.50000 1.00000
O1 O 0.47858 0.74956 0.37719 1.00000
O2 O 0.52142 0.25044 0.62281 1.00000
O3 O 0.47858 0.25044 0.37719 1.00000
O4 O 0.94613 0.28745 0.87958 1.00000
O5 O 0.52142 0.24956 0.87719 1.00000
O6 O 0.24067 0.50000 0.89255 1.00000
O7 O 0.74960 0.50000 0.66757 1.00000
O8 O 0.75933 0.50000 0.10745 1.00000
O9 O 0.25851 0.50000 0.61063 1.00000
O10 O 0.52142 0.75044 0.87719 1.00000
O11 O 0.47858 0.75044 0.12281 1.00000
O12 O 0.94613 0.71255 0.87958 1.00000
O13 O 0.05387 0.71255 0.12042 1.00000
O14 O 0.52142 0.74956 0.62281 1.00000
O15 O 0.05387 0.78745 0.37958 1.00000
O16 O 0.74960 0.00000 0.83243 1.00000
O17 O 0.25040 0.00000 0.16757 1.00000
O18 O 0.75933 0.00000 0.39255 1.00000
O19 O 0.24067 0.00000 0.60745 1.00000
O20 O 0.74149 0.00000 0.11063 1.00000
O21 O 0.05387 0.21255 0.37958 1.00000
O22 O 0.94613 0.21255 0.62042 1.00000
O23 O 0.47858 0.24956 0.12281 1.00000
O24 O 0.05387 0.28745 0.12042 1.00000
O25 O 0.25040 0.50000 0.33243 1.00000
O26 O 0.74149 0.50000 0.38937 1.00000
O27 O 0.94613 0.78745 0.62042 1.00000
O28 O 0.25851 0.00000 0.88937 1.00000
