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Rb3LiErV2O8

Alexandria ALEX

Alex-ID: agm005242540 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Rb3LiErV2O8
Alex-ID
agm005242540
Elements
5
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
255.94
ų
Cell a
6.0788
Å
Cell b
6.1422
Å
Cell c
7.9216
Å
α angle
83.15
°
β angle
85.51
°
γ angle
60.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3LiErV2O8
Rb
3.00 · 20.0%
Li
1.00 · 6.7%
Er
1.00 · 6.7%
V
2.00 · 13.3%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-2.5842
eV/atom
Corrected total energy
-106.0450
eV
Raw total energy
-97.0627
eV

Electronic Structure

Indirect band gap
1.1462
eV
Direct band gap
1.3067
eV
DOS at Fermi level
-0.0042
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D3E8_41_spg1

Decomposition

Rb2LiVO4 Rb3ErV2O8 ErVO3 Rb3VO4 Er2O3

Computed at

2023-05-06 23:53:46.946893

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: agm005242540).

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 agm005242540
data_agm005242540
_cell_length_a     6.07878
_cell_length_b     6.14217
_cell_length_c     7.92157
_cell_angle_alpha  83.14529
_cell_angle_beta   85.50599
_cell_angle_gamma  60.66700
_cell_volume       255.93522
_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 0.67048 0.64875 0.68870 1.00000
  Rb2 Rb 0.35906 0.36611 0.32334 1.00000
  Rb3 Rb 0.04019 0.88231 0.96859 1.00000
  Li1 Li 0.99834 0.33922 0.10494 1.00000
  Er1 Er 0.99853 0.01327 0.48878 1.00000
  V1 V 0.66072 0.71689 0.25370 1.00000
  V2 V 0.32966 0.30537 0.75083 1.00000
  O1 O 0.71741 0.65926 0.03794 1.00000
  O2 O 0.28773 0.30490 0.96926 1.00000
  O3 O 0.85171 0.37861 0.34068 1.00000
  O4 O 0.18440 0.62025 0.66211 1.00000
  O5 O 0.81107 0.87721 0.33791 1.00000
  O6 O 0.18481 0.15050 0.67391 1.00000
  O7 O 0.32834 0.86922 0.32145 1.00000
  O8 O 0.65047 0.15980 0.68619 1.00000
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