V4CrCo(Pb2O9)2

Alexandria ALEX

Alex-ID: agm010754969 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

V4CrCo(Pb2O9)2

Alex-ID

agm010754969

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

410.45

Å³

Cell a

5.8440

Cell b

8.5054

Cell c

9.0259

α angle

66.30

β angle

88.92

γ angle

87.63

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V4CrCo(Pb2O9)2

4.00 · 14.3%

1.00 · 3.6%

4.00 · 14.3%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0551

eV/atom

Formation energy

-1.9956

eV/atom

Corrected total energy

-213.1803

Raw total energy

-189.9240

Electronic Structure

Indirect band gap

0.6634

Direct band gap

0.6739

DOS at Fermi level

-0.2823

Total magnetisation

1.0115

μB

Additional Information

Prototype ID

ABC4D4E18_3_spg2

Decomposition

V2Pb2O7 CrPbO4 V4Cr2O13 CoO8 Co3O4

Computed at

2024-07-25 17:56:01.132683

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: agm010754969).

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 agm010754969
data_agm010754969
_cell_length_a     5.84399
_cell_length_b     8.50545
_cell_length_c     9.02586
_cell_angle_alpha  66.29999
_cell_angle_beta   88.92076
_cell_angle_gamma  87.63169
_cell_volume       410.44778
_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
  V1 V 0.74487 0.01476 0.30726 1.00000
  V2 V 0.25513 0.98524 0.69274 1.00000
  V3 V 0.74601 0.59860 0.19029 1.00000
  V4 V 0.25399 0.40140 0.80971 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.77850 0.29666 0.59748 1.00000
  Pb2 Pb 0.22150 0.70334 0.40252 1.00000
  Pb3 Pb 0.71555 0.68903 0.74028 1.00000
  Pb4 Pb 0.28445 0.31097 0.25972 1.00000
  O1 O 0.74166 0.52327 0.04565 1.00000
  O2 O 0.25834 0.47673 0.95435 1.00000
  O3 O 0.79373 0.80341 0.44469 1.00000
  O4 O 0.20627 0.19659 0.55531 1.00000
  O5 O 0.50336 0.94404 0.81870 1.00000
  O6 O 0.98756 0.07506 0.18106 1.00000
  O7 O 0.49664 0.05596 0.18130 1.00000
  O8 O 0.01244 0.92494 0.81894 1.00000
  O9 O 0.69830 0.14722 0.40548 1.00000
  O10 O 0.30170 0.85278 0.59452 1.00000
  O11 O 0.74379 0.14296 0.90539 1.00000
  O12 O 0.25621 0.85704 0.09461 1.00000
  O13 O 0.74794 0.83540 0.10271 1.00000
  O14 O 0.25206 0.16460 0.89729 1.00000
  O15 O 0.51190 0.51769 0.31848 1.00000
  O16 O 0.00889 0.48506 0.69050 1.00000
  O17 O 0.48810 0.48231 0.68152 1.00000
  O18 O 0.99111 0.51494 0.30950 1.00000

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