Navigation

HEAS Data Platform · Materials Science Database

CaV2Bi2(PbO5)2

Alexandria ALEX

Alex-ID: agm005283312 · Space group: C2 (#5)

Basic Information

Formula
CaV2Bi2(PbO5)2
Alex-ID
agm005283312
Elements
5
Sites
17
Space group
C2 (#5)
Crystal system
monoclinic
Volume
309.58
ų
Cell a
6.7616
Å
Cell b
6.7616
Å
Cell c
7.4255
Å
α angle
82.75
°
β angle
82.75
°
γ angle
67.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaV2Bi2(PbO5)2
Ca
1.00 · 5.9%
V
2.00 · 11.8%
Bi
2.00 · 11.8%
Pb
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
-2.0147
eV/atom
Corrected total energy
-119.2496
eV
Raw total energy
-108.8627
eV

Electronic Structure

Indirect band gap
1.2928
eV
Direct band gap
1.3417
eV
DOS at Fermi level
-0.0023
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D2E10_34_spg5

Decomposition

VBiPbO5 CaVBiO5 V2O3 Bi PbO

Computed at

2023-05-07 13:17:15.123733

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: agm005283312).

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 agm005283312
data_agm005283312
_cell_length_a     6.76162
_cell_length_b     6.76162
_cell_length_c     7.42549
_cell_angle_alpha  82.74684
_cell_angle_beta   82.74684
_cell_angle_gamma  67.30286
_cell_volume       309.57502
_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
  Ca1 Ca 0.18941 0.81059 0.50000 1.00000
  V1 V 0.12936 0.28985 0.39234 1.00000
  V2 V 0.71015 0.87064 0.60766 1.00000
  Bi1 Bi 0.69691 0.36113 0.77060 1.00000
  Bi2 Bi 0.63887 0.30309 0.22940 1.00000
  Pb1 Pb 0.27951 0.01815 0.87807 1.00000
  Pb2 Pb 0.98185 0.72049 0.12193 1.00000
  O1 O 0.85640 0.14360 0.00000 1.00000
  O2 O 0.48102 0.51898 0.00000 1.00000
  O3 O 0.49384 0.76716 0.63396 1.00000
  O4 O 0.23284 0.50616 0.36604 1.00000
  O5 O 0.93640 0.73613 0.72747 1.00000
  O6 O 0.26387 0.06360 0.27253 1.00000
  O7 O 0.83080 0.92576 0.37424 1.00000
  O8 O 0.07424 0.16920 0.62576 1.00000
  O9 O 0.55194 0.13313 0.71726 1.00000
  O10 O 0.86687 0.44806 0.28274 1.00000
Get direct link