Navigation

HEAS Data Platform · Materials Science Database

Ba2VPbO5

Alexandria ALEX

Alex-ID: agm005151108 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2VPbO5
Alex-ID
agm005151108
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
298.79
ų
Cell a
3.4005
Å
Cell b
8.4534
Å
Cell c
10.6110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2VPbO5
Ba
4.00 · 22.2%
V
2.00 · 11.1%
Pb
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2459
eV/atom
Formation energy
-2.4219
eV/atom
Corrected total energy
-126.5214
eV
Raw total energy
-116.1345
eV

Electronic Structure

Indirect band gap
1.3514
eV
Direct band gap
1.3604
eV
DOS at Fermi level
-0.0003
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D5_221_spg36

Decomposition

Ba3PbO4 BaPb3O4 Ba3V2O8 Pb

Computed at

2023-01-17 17:16:03.221499

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: agm005151108).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005151108
data_agm005151108
_cell_length_a     3.40047
_cell_length_b     8.45343
_cell_length_c     10.61101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.60301
_cell_volume       298.78676
_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
  Ba1 Ba 0.86662 0.73324 0.78811 1.00000
  Ba2 Ba 0.13082 0.26164 0.72562 1.00000
  Ba3 Ba 0.13338 0.26676 0.28811 1.00000
  Ba4 Ba 0.86918 0.73836 0.22562 1.00000
  V1 V 0.77266 0.54532 0.50511 1.00000
  V2 V 0.22734 0.45468 0.00511 1.00000
  Pb1 Pb 0.51930 0.03859 0.99971 1.00000
  Pb2 Pb 0.48070 0.96141 0.49971 1.00000
  O1 O 0.33520 0.67039 0.00282 1.00000
  O2 O 0.71795 0.43591 0.88173 1.00000
  O3 O 0.50328 0.00657 0.79289 1.00000
  O4 O 0.28243 0.56486 0.62710 1.00000
  O5 O 0.89199 0.78397 0.50089 1.00000
  O6 O 0.66480 0.32961 0.50282 1.00000
  O7 O 0.28205 0.56409 0.38173 1.00000
  O8 O 0.49672 0.99343 0.29289 1.00000
  O9 O 0.71757 0.43514 0.12710 1.00000
  O10 O 0.10801 0.21603 0.00089 1.00000
Get direct link