YbV4O8

Alexandria ALEX

Alex-ID: agm005253376 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

YbV4O8

Alex-ID

agm005253376

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

343.66

Å³

Cell a

8.3773

Cell b

6.5238

Cell c

7.7830

α angle

65.44

β angle

62.85

γ angle

81.80

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

0.1538

eV/atom

Formation energy

-2.5747

eV/atom

Corrected total energy

-222.2749

Raw total energy

-197.5823

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0106

DOS at Fermi level

36.6170

Total magnetisation

13.2957

μB

Additional Information

Prototype ID

AB4C8_303_spg2

Decomposition

YbVO3 V3O5

Computed at

2023-05-11 06:53:55.673149

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: agm005253376).

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 agm005253376
data_agm005253376
_cell_length_a     8.37728
_cell_length_b     6.52384
_cell_length_c     7.78303
_cell_angle_alpha  65.44190
_cell_angle_beta   62.84785
_cell_angle_gamma  81.80386
_cell_volume       343.66143
_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 0.94159 0.73348 0.23075 1.00000
  Yb2 Yb 0.05841 0.26652 0.76925 1.00000
  V1 V 0.20641 0.30580 0.24840 1.00000
  V2 V 0.60645 0.12731 0.08787 1.00000
  V3 V 0.48435 0.56264 0.29570 1.00000
  V4 V 0.74266 0.20418 0.41077 1.00000
  V5 V 0.25734 0.79582 0.58923 1.00000
  V6 V 0.51565 0.43736 0.70430 1.00000
  V7 V 0.39355 0.87269 0.91213 1.00000
  V8 V 0.79359 0.69420 0.75160 1.00000
  O1 O 0.17931 0.98674 0.96250 1.00000
  O2 O 0.98677 0.35299 0.24580 1.00000
  O3 O 0.39723 0.26021 0.02632 1.00000
  O4 O 0.26642 0.58910 0.21189 1.00000
  O5 O 0.67527 0.53102 0.40070 1.00000
  O6 O 0.59703 0.27777 0.25745 1.00000
  O7 O 0.83669 0.88263 0.48124 1.00000
  O8 O 0.43870 0.87655 0.30028 1.00000
  O9 O 0.56130 0.12345 0.69972 1.00000
  O10 O 0.16331 0.11737 0.51876 1.00000
  O11 O 0.40297 0.72223 0.74255 1.00000
  O12 O 0.32473 0.46898 0.59930 1.00000
  O13 O 0.73358 0.41090 0.78811 1.00000
  O14 O 0.60277 0.73979 0.97368 1.00000
  O15 O 0.01323 0.64701 0.75420 1.00000
  O16 O 0.82069 0.01326 0.03750 1.00000

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