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HEAS Data Platform · Materials Science Database

Li2YbV2O7

Alexandria ALEX

Alex-ID: agm002284552 · Space group: Cm (#8)

Basic Information

Formula
Li2YbV2O7
Alex-ID
agm002284552
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
134.61
ų
Cell a
4.5096
Å
Cell b
3.7516
Å
Cell c
8.4853
Å
α angle
102.94
°
β angle
105.56
°
γ angle
89.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2YbV2O7
Yb
1.00 · 8.3%
Li
2.00 · 16.7%
O
7.00 · 58.3%
V
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-2.6522
eV/atom
Corrected total energy
-90.1252
eV
Raw total energy
-81.8452
eV

Electronic Structure

Indirect band gap
2.0132
eV
Direct band gap
2.3805
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

Yb2V2O7 LiVO3 Li3VO4

Computed at

2018-11-11 05:58:08

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: agm002284552).

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 agm002284552
data_agm002284552
_cell_length_a     4.50965
_cell_length_b     3.75161
_cell_length_c     8.48526
_cell_angle_alpha  102.93618
_cell_angle_beta   105.55883
_cell_angle_gamma  89.34635
_cell_volume       134.60585
_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
  Yb1 Yb 0.10403 0.99891 0.99997 1.00000
  Li1 Li 0.26339 0.72466 0.47081 1.00000
  Li2 Li 0.79285 0.25316 0.52931 1.00000
  O1 O 0.04029 0.60828 0.20294 1.00000
  O2 O 0.26580 0.26805 0.56137 1.00000
  O3 O 0.38029 0.89235 0.79310 1.00000
  O4 O 0.83756 0.40563 0.79703 1.00000
  O5 O 0.70442 0.70634 0.43867 1.00000
  O6 O 0.58698 0.09892 0.20686 1.00000
  O7 O 0.40237 0.48707 0.99997 1.00000
  V1 V 0.67256 0.63974 0.22338 1.00000
  V2 V 0.44936 0.41682 0.77662 1.00000
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