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Rb3LiTbV2O8

Alexandria ALEX

Alex-ID: agm005221126 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Rb3LiTbV2O8
Alex-ID
agm005221126
Elements
5
Sites
15
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
309.15
ų
Cell a
5.9892
Å
Cell b
5.9892
Å
Cell c
9.9518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3LiTbV2O8
Rb
3.00 · 20.0%
Li
1.00 · 6.7%
Tb
1.00 · 6.7%
V
2.00 · 13.3%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1975
eV/atom
Formation energy
-2.4617
eV/atom
Corrected total energy
-104.2768
eV
Raw total energy
-95.2945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6442
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D3E8_44_spg156

Decomposition

Rb2LiVO4 Rb3TbV2O8 TbVO3 Rb3VO4 Tb2O3

Computed at

2023-05-06 23:04:07.289451

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: agm005221126).

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 agm005221126
data_agm005221126
_cell_length_a     5.98921
_cell_length_b     5.98921
_cell_length_c     9.95182
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       309.15246
_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 0.66667 0.33333 0.33814 1.00000
  Rb2 Rb 0.33333 0.66667 0.81645 1.00000
  Rb3 Rb 0.00000 0.00000 0.09593 1.00000
  Li1 Li 0.33333 0.66667 0.49157 1.00000
  Tb1 Tb 0.00000 0.00000 0.48046 1.00000
  V1 V 0.66667 0.33333 0.68104 1.00000
  V2 V 0.33333 0.66667 0.25517 1.00000
  O1 O 0.66667 0.33333 0.85207 1.00000
  O2 O 0.33333 0.66667 0.08019 1.00000
  O3 O 0.82449 0.64898 0.61663 1.00000
  O4 O 0.17726 0.35453 0.34470 1.00000
  O5 O 0.82449 0.17551 0.61663 1.00000
  O6 O 0.17726 0.82274 0.34470 1.00000
  O7 O 0.35102 0.17551 0.61663 1.00000
  O8 O 0.64547 0.82274 0.34470 1.00000
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