V4CrFe(Pb2O9)2

Alexandria ALEX

Alex-ID: agm010754664 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

V4CrFe(Pb2O9)2

Alex-ID

agm010754664

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

418.82

Å³

Cell a

5.9303

Cell b

8.5188

Cell c

9.0379

α angle

66.73

β angle

87.88

γ angle

87.05

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V4CrFe(Pb2O9)2

4.00 · 14.3%

1.00 · 3.6%

4.00 · 14.3%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0482

eV/atom

Formation energy

-2.0483

eV/atom

Corrected total energy

-215.9936

Raw total energy

-191.8784

Electronic Structure

Indirect band gap

0.0297

Direct band gap

0.1706

DOS at Fermi level

4.8768

Total magnetisation

6.1031

μB

Additional Information

Prototype ID

ABC4D4E18_1_spg2

Decomposition

CrPbO4 V4Fe2O13 V2Pb2O7 Fe2O3 Cr2O3

Computed at

2024-07-25 17:12:45.380833

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: agm010754664).

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 agm010754664
data_agm010754664
_cell_length_a     5.93031
_cell_length_b     8.51884
_cell_length_c     9.03792
_cell_angle_alpha  66.72777
_cell_angle_beta   87.87794
_cell_angle_gamma  87.05150
_cell_volume       418.81679
_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 0.74407 0.01584 0.31450 1.00000
  V2 V 0.25593 0.98416 0.68550 1.00000
  V3 V 0.74399 0.59131 0.19268 1.00000
  V4 V 0.25601 0.40869 0.80732 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.79678 0.29405 0.59269 1.00000
  Pb2 Pb 0.20322 0.70595 0.40731 1.00000
  Pb3 Pb 0.71118 0.68139 0.74455 1.00000
  Pb4 Pb 0.28882 0.31861 0.25545 1.00000
  O1 O 0.74285 0.51202 0.04999 1.00000
  O2 O 0.25715 0.48798 0.95001 1.00000
  O3 O 0.79835 0.80685 0.45328 1.00000
  O4 O 0.20165 0.19315 0.54672 1.00000
  O5 O 0.49903 0.95291 0.80393 1.00000
  O6 O 0.98482 0.06748 0.18673 1.00000
  O7 O 0.50097 0.04709 0.19607 1.00000
  O8 O 0.01518 0.93252 0.81327 1.00000
  O9 O 0.69960 0.15387 0.40826 1.00000
  O10 O 0.30040 0.84613 0.59174 1.00000
  O11 O 0.73783 0.14166 0.91107 1.00000
  O12 O 0.26217 0.85834 0.08893 1.00000
  O13 O 0.74909 0.82319 0.10147 1.00000
  O14 O 0.25091 0.17681 0.89853 1.00000
  O15 O 0.50515 0.52019 0.31660 1.00000
  O16 O 0.01824 0.49334 0.68399 1.00000
  O17 O 0.49485 0.47981 0.68340 1.00000
  O18 O 0.98176 0.50666 0.31601 1.00000

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