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Rb2Tb(SbO3)2

Alexandria ALEX

Alex-ID: agm004571504 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Tb(SbO3)2
Alex-ID
agm004571504
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.29
ų
Cell a
6.3434
Å
Cell b
6.0730
Å
Cell c
7.5388
Å
α angle
111.20
°
β angle
90.00
°
γ angle
121.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tb(SbO3)2
Rb
2.00 · 18.2%
Tb
1.00 · 9.1%
Sb
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1739
eV/atom
Formation energy
-2.2250
eV/atom
Corrected total energy
-69.0369
eV
Raw total energy
-64.8232
eV

Electronic Structure

Indirect band gap
0.0725
eV
Direct band gap
0.4309
eV
DOS at Fermi level
1.7856
Total magnetisation
0.9937
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Rb3Tb(SbO3)2 RbSbO3 Tb3SbO7 RbSbO2

Computed at

2022-06-24 19:04:49.001268

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: agm004571504).

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 agm004571504
data_agm004571504
_cell_length_a     6.34338
_cell_length_b     6.07296
_cell_length_c     7.53878
_cell_angle_alpha  111.20011
_cell_angle_beta   90.00000
_cell_angle_gamma  121.48425
_cell_volume       224.29263
_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
  Rb1 Rb 0.70481 0.40962 0.16282 1.00000
  Rb2 Rb 0.29519 0.59039 0.83718 1.00000
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.92841 0.85681 0.76573 1.00000
  Sb2 Sb 0.07159 0.14319 0.23427 1.00000
  O1 O 0.73611 0.47222 0.56084 1.00000
  O2 O 0.21198 0.93715 0.26597 1.00000
  O3 O 0.27484 0.06285 0.73403 1.00000
  O4 O 0.78802 0.06285 0.73403 1.00000
  O5 O 0.72516 0.93715 0.26597 1.00000
  O6 O 0.26389 0.52778 0.43916 1.00000
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