YbV4O8

Alexandria ALEX

Alex-ID: agm005256071 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

YbV4O8

Alex-ID

agm005256071

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

342.46

Å³

Cell a

5.0587

Cell b

8.9782

Cell c

7.5660

α angle

85.27

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

YbV4O8

2.00 · 7.7%

8.00 · 30.8%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.2389

eV/atom

Formation energy

-2.4897

eV/atom

Corrected total energy

-220.0634

Raw total energy

-195.3708

Electronic Structure

Indirect band gap

0.0999

Direct band gap

0.1311

DOS at Fermi level

39.8422

Total magnetisation

11.8535

μB

Additional Information

Prototype ID

AB4C8_305_spg4

Decomposition

YbVO3 V3O5

Computed at

2023-05-11 08:59:32.886566

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: agm005256071).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005256071
data_agm005256071
_cell_length_a     5.05867
_cell_length_b     8.97818
_cell_length_c     7.56598
_cell_angle_alpha  85.26547
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.45646
_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 0.34873 0.57589 0.69210 1.00000
  Yb2 Yb 0.84873 0.42411 0.30790 1.00000
  V1 V 0.39833 0.94228 0.85781 1.00000
  V2 V 0.34333 0.26727 0.09138 1.00000
  V3 V 0.37236 0.65985 0.22287 1.00000
  V4 V 0.29843 0.21812 0.52929 1.00000
  V5 V 0.79843 0.78188 0.47071 1.00000
  V6 V 0.87236 0.34015 0.77713 1.00000
  V7 V 0.84333 0.73273 0.90862 1.00000
  V8 V 0.89833 0.05772 0.14219 1.00000
  O1 O 0.25178 0.05955 0.04027 1.00000
  O2 O 0.22489 0.34369 0.88032 1.00000
  O3 O 0.12806 0.71657 0.42076 1.00000
  O4 O 0.29921 0.45974 0.19730 1.00000
  O5 O 0.22235 0.74345 0.92740 1.00000
  O6 O 0.10349 0.38957 0.56038 1.00000
  O7 O 0.14612 0.19491 0.30492 1.00000
  O8 O 0.23666 0.04614 0.65607 1.00000
  O9 O 0.72235 0.25655 0.07260 1.00000
  O10 O 0.79921 0.54026 0.80270 1.00000
  O11 O 0.64612 0.80509 0.69508 1.00000
  O12 O 0.60349 0.61043 0.43962 1.00000
  O13 O 0.62806 0.28343 0.57924 1.00000
  O14 O 0.72489 0.65631 0.11968 1.00000
  O15 O 0.73666 0.95386 0.34393 1.00000
  O16 O 0.75178 0.94045 0.95973 1.00000

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