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Rb3LiTbV2O8

Alexandria ALEX

Alex-ID: agm005244527 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb3LiTbV2O8
Alex-ID
agm005244527
Elements
5
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.98
ų
Cell a
6.0472
Å
Cell b
6.0472
Å
Cell c
8.5981
Å
α angle
86.50
°
β angle
86.50
°
γ angle
61.64
°

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
0.1097
eV/atom
Formation energy
-2.5495
eV/atom
Corrected total energy
-105.5941
eV
Raw total energy
-96.6118
eV

Electronic Structure

Indirect band gap
0.1110
eV
Direct band gap
0.2254
eV
DOS at Fermi level
2.2500
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D3E8_42_spg12

Decomposition

Rb2LiVO4 Rb3TbV2O8 TbVO3 Rb3VO4 Tb2O3

Computed at

2023-05-06 22:50:45.707765

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: agm005244527).

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 agm005244527
data_agm005244527
_cell_length_a     6.04723
_cell_length_b     6.04723
_cell_length_c     8.59814
_cell_angle_alpha  86.50018
_cell_angle_beta   86.50018
_cell_angle_gamma  61.63699
_cell_volume       275.98057
_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 0.66382 0.66382 0.76302 1.00000
  Rb2 Rb 0.33618 0.33618 0.23698 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  V1 V 0.68761 0.68761 0.27211 1.00000
  V2 V 0.31239 0.31239 0.72789 1.00000
  O1 O 0.65909 0.65909 0.07803 1.00000
  O2 O 0.34091 0.34091 0.92197 1.00000
  O3 O 0.82558 0.38026 0.37209 1.00000
  O4 O 0.17442 0.61974 0.62791 1.00000
  O5 O 0.38026 0.82558 0.37209 1.00000
  O6 O 0.61974 0.17442 0.62791 1.00000
  O7 O 0.85480 0.85480 0.30454 1.00000
  O8 O 0.14520 0.14520 0.69546 1.00000
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