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TbO2

Alexandria ALEX

Alex-ID: agm002170508 · Space group: P-1 (#2)

Basic Information

Formula
TbO2
Alex-ID
agm002170508
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
126.32
ų
Cell a
5.6755
Å
Cell b
6.8996
Å
Cell c
6.7684
Å
α angle
119.92
°
β angle
112.37
°
γ angle
117.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbO2
Tb
3.00 · 33.3%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-3.3701
eV/atom
Corrected total energy
-73.9767
eV
Raw total energy
-69.7629
eV

Electronic Structure

Indirect band gap
0.3716
eV
Direct band gap
0.6047
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

AB2_746_spg2

Decomposition

TbO2

Computed at

2018-06-07 22:18:52

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: agm002170508).

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 agm002170508
data_agm002170508
_cell_length_a     5.67548
_cell_length_b     6.89957
_cell_length_c     6.76841
_cell_angle_alpha  119.92160
_cell_angle_beta   112.36730
_cell_angle_gamma  117.03826
_cell_volume       126.31723
_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 0.92697 0.84800 0.13526 1.00000
  Tb2 Tb 0.05738 0.13023 0.82598 1.00000
  Tb3 Tb 0.99215 0.48910 0.48063 1.00000
  O1 O 0.33945 0.80005 0.34165 1.00000
  O2 O 0.22135 0.94497 0.98713 1.00000
  O3 O 0.77065 0.64588 0.31734 1.00000
  O4 O 0.76299 0.03328 0.97411 1.00000
  O5 O 0.21372 0.33235 0.64391 1.00000
  O6 O 0.64528 0.17858 0.61984 1.00000
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