Navigation

HEAS Data Platform · Materials Science Database

TbZrO4

Alexandria ALEX

Alex-ID: agm002298356 · Space group: R-3m (#166)

Basic Information

Formula
TbZrO4
Alex-ID
agm002298356
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
74.85
ų
Cell a
3.7683
Å
Cell b
3.7683
Å
Cell c
6.4679
Å
α angle
73.01
°
β angle
73.01
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZrO4
Tb
1.00 · 16.7%
O
4.00 · 66.7%
Zr
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1464
eV/atom
Formation energy
-3.4813
eV/atom
Corrected total energy
-53.9014
eV
Raw total energy
-51.0922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
3.6399
Total magnetisation
0.9565
μB

Additional Information

Prototype ID

ABC4_26_spg166

Decomposition

ZrO2 TbO2

Computed at

2018-09-12 20:32:00

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: agm002298356).

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 agm002298356
data_agm002298356
_cell_length_a     3.76828
_cell_length_b     3.76830
_cell_length_c     6.46793
_cell_angle_alpha  73.01196
_cell_angle_beta   73.01162
_cell_angle_gamma  59.96064
_cell_volume       74.84862
_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
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  O1 O 0.63344 0.63344 0.09998 1.00000
  O2 O 0.36656 0.36656 0.90002 1.00000
  O3 O 0.11774 0.11774 0.64672 1.00000
  O4 O 0.88226 0.88226 0.35328 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Get direct link