Navigation

HEAS Data Platform · Materials Science Database

K2TbO3

Alexandria ALEX

Alex-ID: agm002228564 · Space group: C2/m (#12)

Basic Information

Formula
K2TbO3
Alex-ID
agm002228564
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.13
ų
Cell a
6.3193
Å
Cell b
6.3190
Å
Cell c
6.6344
Å
α angle
99.79
°
β angle
99.78
°
γ angle
119.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TbO3
K
4.00 · 33.3%
Tb
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1107
eV/atom
Formation energy
-2.4079
eV/atom
Corrected total energy
-72.3175
eV
Raw total energy
-68.1038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
11.5862
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

K5O6 KTbO2 K2O

Computed at

2018-07-20 18:27:49

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: agm002228564).

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 agm002228564
data_agm002228564
_cell_length_a     6.31932
_cell_length_b     6.31900
_cell_length_c     6.63443
_cell_angle_alpha  99.79115
_cell_angle_beta   99.78379
_cell_angle_gamma  119.46885
_cell_volume       217.13447
_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
  K1 K 0.00026 0.00019 0.99961 1.00000
  K2 K 0.50023 0.50016 0.49959 1.00000
  K3 K 0.65707 0.34338 0.99957 1.00000
  K4 K 0.34344 0.65700 0.99959 1.00000
  Tb1 Tb 0.16517 0.83517 0.49960 1.00000
  Tb2 Tb 0.83528 0.16515 0.49960 1.00000
  O1 O 0.81814 0.81809 0.29922 1.00000
  O2 O 0.43030 0.04071 0.30479 1.00000
  O3 O 0.04078 0.43024 0.30480 1.00000
  O4 O 0.95968 0.57008 0.69440 1.00000
  O5 O 0.57015 0.95961 0.69441 1.00000
  O6 O 0.18232 0.18225 0.69997 1.00000
Get direct link