Li4V3Cr3(CuO8)2

Alexandria ALEX

Alex-ID: agm005290193 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4V3Cr3(CuO8)2

Alex-ID

agm005290193

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

301.07

Å³

Cell a

5.8836

Cell b

5.8109

Cell c

9.9774

α angle

94.06

β angle

89.91

γ angle

117.70

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4V3Cr3(CuO8)2

4.00 · 14.3%

3.00 · 10.7%

2.00 · 7.1%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.1124

eV/atom

Formation energy

-2.0944

eV/atom

Corrected total energy

-210.1767

Raw total energy

-187.8551

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0522

DOS at Fermi level

4.8382

Total magnetisation

10.7042

μB

Additional Information

Prototype ID

A2B3C3D4E16_0_spg8

Decomposition

Cr2O3 LiVO3 Li3VO4 CuO

Computed at

2023-05-11 14:49:44.836782

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: agm005290193).

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 agm005290193
data_agm005290193
_cell_length_a     5.88356
_cell_length_b     5.81092
_cell_length_c     9.97744
_cell_angle_alpha  94.05816
_cell_angle_beta   89.91129
_cell_angle_gamma  117.70106
_cell_volume       301.07314
_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 0.32333 0.68105 0.09042 1.00000
  Li2 Li 0.00576 0.03676 0.00868 1.00000
  Li3 Li 0.03132 0.01179 0.51101 1.00000
  Li4 Li 0.62822 0.30389 0.61258 1.00000
  V1 V 0.79664 0.64293 0.25730 1.00000
  V2 V 0.11866 0.80079 0.78723 1.00000
  V3 V 0.34845 0.11343 0.30759 1.00000
  Cr1 Cr 0.63599 0.82958 0.78501 1.00000
  Cr2 Cr 0.14365 0.32886 0.78599 1.00000
  Cr3 Cr 0.87176 0.18585 0.28881 1.00000
  Cu1 Cu 0.34925 0.65194 0.52413 1.00000
  Cu2 Cu 0.64418 0.34108 0.97296 1.00000
  O1 O 0.74125 0.85203 0.38305 1.00000
  O2 O 0.44612 0.49372 0.66578 1.00000
  O3 O 0.31022 0.68246 0.89122 1.00000
  O4 O 0.97061 0.97421 0.68861 1.00000
  O5 O 0.03978 0.98791 0.19217 1.00000
  O6 O 0.20718 0.32380 0.39586 1.00000
  O7 O 0.43669 0.93774 0.66627 1.00000
  O8 O 0.98436 0.50466 0.67958 1.00000
  O9 O 0.82644 0.16965 0.89880 1.00000
  O10 O 0.24391 0.86965 0.41393 1.00000
  O11 O 0.99800 0.50722 0.18842 1.00000
  O12 O 0.52418 0.03009 0.18509 1.00000
  O13 O 0.68254 0.36670 0.38285 1.00000
  O14 O 0.84682 0.70463 0.89856 1.00000
  O15 O 0.54769 0.51873 0.14003 1.00000
  O16 O 0.29729 0.14915 0.89023 1.00000

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