Li2V4Co(AsO5)4

Alexandria ALEX

Alex-ID: agm010893091 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li2V4Co(AsO5)4

Alex-ID

agm010893091

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

381.47

Å³

Cell a

6.6075

Cell b

7.5128

Cell c

7.6845

α angle

89.97

β angle

89.94

γ angle

90.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2V4Co(AsO5)4

2.00 · 6.5%

4.00 · 12.9%

1.00 · 3.2%

4.00 · 12.9%

20.00 · 64.5%

Energy & Stability

Energy above hull

0.0021

eV/atom

Formation energy

-2.0743

eV/atom

Corrected total energy

-229.4925

Raw total energy

-206.8447

Electronic Structure

Indirect band gap

1.5924

Direct band gap

1.6986

DOS at Fermi level

0.0000

Total magnetisation

7.0000

μB

Additional Information

Prototype ID

AB2C4D4E20_6_spg2

Decomposition

LiVAsO5 VO2 Co(AsO3)2

Computed at

2024-12-05 10:45:55

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: agm010893091).

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 agm010893091
data_agm010893091
_cell_length_a     6.60750
_cell_length_b     7.51282
_cell_length_c     7.68455
_cell_angle_alpha  89.96918
_cell_angle_beta   89.94166
_cell_angle_gamma  90.14710
_cell_volume       381.46658
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  V1 V 0.24617 0.66581 0.22771 1.00000
  V2 V 0.25127 0.16494 0.27405 1.00000
  V3 V 0.74873 0.83506 0.72595 1.00000
  V4 V 0.75383 0.33419 0.77229 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  As1 As 0.24798 0.87724 0.62602 1.00000
  As2 As 0.24582 0.37546 0.87783 1.00000
  As3 As 0.75418 0.62454 0.12217 1.00000
  As4 As 0.75202 0.12276 0.37398 1.00000
  O1 O 0.04567 0.85865 0.76592 1.00000
  O2 O 0.04069 0.37831 0.74356 1.00000
  O3 O 0.26428 0.56688 0.99524 1.00000
  O4 O 0.22649 0.06723 0.50670 1.00000
  O5 O 0.24366 0.88694 0.17699 1.00000
  O6 O 0.28171 0.38537 0.32528 1.00000
  O7 O 0.27222 0.69047 0.49543 1.00000
  O8 O 0.25208 0.18441 0.00424 1.00000
  O9 O 0.45364 0.88890 0.76131 1.00000
  O10 O 0.44798 0.36625 0.73483 1.00000
  O11 O 0.55202 0.63375 0.26517 1.00000
  O12 O 0.54636 0.11110 0.23869 1.00000
  O13 O 0.74792 0.81559 0.99576 1.00000
  O14 O 0.72778 0.30953 0.50457 1.00000
  O15 O 0.71829 0.61463 0.67472 1.00000
  O16 O 0.75634 0.11306 0.82301 1.00000
  O17 O 0.77351 0.93277 0.49330 1.00000
  O18 O 0.73572 0.43312 0.00476 1.00000
  O19 O 0.95931 0.62169 0.25644 1.00000
  O20 O 0.95433 0.14135 0.23408 1.00000

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