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K3TbEr2O6

Alexandria ALEX

Alex-ID: agm033779023 · Space group: C2/m (#12)

Basic Information

Formula
K3TbEr2O6
Alex-ID
agm033779023
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.17
ų
Cell a
8.1949
Å
Cell b
8.1949
Å
Cell c
7.4272
Å
α angle
71.70
°
β angle
108.30
°
γ angle
155.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3TbEr2O6
K
3.00 · 25.0%
Tb
1.00 · 8.3%
Er
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-3.1307
eV/atom
Corrected total energy
-84.3827
eV
Raw total energy
-80.1689
eV

Electronic Structure

Indirect band gap
3.9669
eV
Direct band gap
3.9669
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

KTbO2 KErO2

Computed at

2024-12-09 07:04:18

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: agm033779023).

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 agm033779023
data_agm033779023
_cell_length_a     8.19492
_cell_length_b     8.19492
_cell_length_c     7.42720
_cell_angle_alpha  71.69785
_cell_angle_beta   108.30215
_cell_angle_gamma  155.59433
_cell_volume       195.16888
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.16711 0.83289 0.33259 1.00000
  K3 K 0.83289 0.16711 0.66741 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.16729 0.83271 0.83458 1.00000
  Er2 Er 0.83271 0.16729 0.16542 1.00000
  O1 O 0.65370 0.34630 0.62261 1.00000
  O2 O 0.31835 0.68165 0.95373 1.00000
  O3 O 0.34630 0.65370 0.37739 1.00000
  O4 O 0.98430 0.01570 0.28275 1.00000
  O5 O 0.01570 0.98430 0.71725 1.00000
  O6 O 0.68165 0.31835 0.04627 1.00000
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