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Tb2YErO6

Alexandria ALEX

Alex-ID: agm004948367 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Tb2YErO6
Alex-ID
agm004948367
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
148.61
ų
Cell a
5.8211
Å
Cell b
5.8211
Å
Cell c
6.0778
Å
α angle
61.39
°
β angle
61.39
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YErO6
Tb
2.00 · 20.0%
Y
1.00 · 10.0%
Er
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-3.9502
eV/atom
Corrected total energy
-89.5417
eV
Raw total energy
-85.3279
eV

Electronic Structure

Indirect band gap
4.3115
eV
Direct band gap
4.4658
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Tb11Y5O24 Y2O3 Er2O3

Computed at

2022-08-01 05:28:35.366589

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: agm004948367).

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 agm004948367
data_agm004948367
_cell_length_a     5.82114
_cell_length_b     5.82112
_cell_length_c     6.07784
_cell_angle_alpha  61.38663
_cell_angle_beta   61.38677
_cell_angle_gamma  60.00035
_cell_volume       148.60767
_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 0.52592 0.52589 0.42227 1.00000
  Tb2 Tb 0.02514 0.02518 0.92451 1.00000
  Y1 Y 0.80792 0.80796 0.57619 1.00000
  Er1 Er 0.30938 0.30933 0.07194 1.00000
  O1 O 0.61814 0.20625 0.25226 1.00000
  O2 O 0.20627 0.92334 0.25226 1.00000
  O3 O 0.92336 0.61813 0.25225 1.00000
  O4 O 0.41894 0.70380 0.75451 1.00000
  O5 O 0.70378 0.12276 0.75451 1.00000
  O6 O 0.12274 0.41896 0.75450 1.00000
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