Navigation

HEAS Data Platform · Materials Science Database

K2TbO4

Alexandria ALEX

Alex-ID: agm095970108 · Space group: Pmm2 (#25)

Basic Information

Formula
K2TbO4
Alex-ID
agm095970108
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
150.10
ų
Cell a
3.4105
Å
Cell b
6.0419
Å
Cell c
7.2846
Å
α angle
90.00
°
β angle
90.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TbO4
K
2.00 · 28.6%
Tb
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2464
eV/atom
Formation energy
-2.0851
eV/atom
Corrected total energy
-41.2650
eV
Raw total energy
-38.4558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
3.2421
Total magnetisation
1.0083
μB

Additional Information

Prototype ID

AB2C4_6183_spg47

Decomposition

KTbO2 K2O3 Tb2O3

Computed at

2025-04-11 10:57:56

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: agm095970108).

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 agm095970108
data_agm095970108
_cell_length_a     3.41045
_cell_length_b     6.04195
_cell_length_c     7.28462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.27229
_cell_angle_gamma  90.00000
_cell_volume       150.10349
_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 0.21746 0.50000 0.07964 1.00000
  K2 K 0.71320 0.50000 0.61568 1.00000
  Tb1 Tb 0.71519 0.00000 0.86384 1.00000
  O1 O 0.21455 0.76685 0.79823 1.00000
  O2 O 0.71770 0.88502 0.17488 1.00000
  O3 O 0.21455 0.23315 0.79823 1.00000
  O4 O 0.71770 0.11498 0.17488 1.00000
Get direct link