Ti4V(PbO3)5

Alexandria ALEX

Alex-ID: agm021361905 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Ti4V(PbO3)5

Alex-ID

agm021361905

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

353.94

Å³

Cell a

6.1458

Cell b

6.1458

Cell c

11.8769

α angle

84.91

β angle

95.09

γ angle

127.55

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti4V(PbO3)5

4.00 · 16.0%

1.00 · 4.0%

5.00 · 20.0%

15.00 · 60.0%

Energy & Stability

Energy above hull

0.0043

eV/atom

Formation energy

-2.6102

eV/atom

Corrected total energy

-198.8674

Raw total energy

-186.6511

Electronic Structure

Indirect band gap

1.8595

Direct band gap

2.1605

DOS at Fermi level

0.0000

Total magnetisation

0.9983

μB

Additional Information

Prototype ID

AB4C5D15_27_spg8

Decomposition

V2Pb3O8 TiPbO3 V2O3 PbO

Computed at

2024-12-11 08:21:53

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: agm021361905).

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 agm021361905
data_agm021361905
_cell_length_a     6.14582
_cell_length_b     6.14582
_cell_length_c     11.87688
_cell_angle_alpha  84.90861
_cell_angle_beta   95.09139
_cell_angle_gamma  127.54613
_cell_volume       353.93550
_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
  Ti1 Ti 0.70284 0.29716 0.10027 1.00000
  Ti2 Ti 0.10157 0.89843 0.30000 1.00000
  Ti3 Ti 0.50141 0.49859 0.50153 1.00000
  Ti4 Ti 0.90066 0.09934 0.70167 1.00000
  V1 V 0.30054 0.69946 0.90017 1.00000
  Pb1 Pb 0.97606 0.02394 0.99035 1.00000
  Pb2 Pb 0.37803 0.62197 0.18837 1.00000
  Pb3 Pb 0.77780 0.22220 0.38844 1.00000
  Pb4 Pb 0.17796 0.82204 0.58623 1.00000
  Pb5 Pb 0.57532 0.42468 0.78871 1.00000
  O1 O 0.14858 0.35335 0.82399 1.00000
  O2 O 0.74711 0.75437 0.62346 1.00000
  O3 O 0.34597 0.15373 0.42314 1.00000
  O4 O 0.94593 0.55357 0.22321 1.00000
  O5 O 0.54686 0.95021 0.02361 1.00000
  O6 O 0.64665 0.85142 0.82399 1.00000
  O7 O 0.24563 0.25289 0.62346 1.00000
  O8 O 0.84627 0.65403 0.42314 1.00000
  O9 O 0.44643 0.05407 0.22321 1.00000
  O10 O 0.04979 0.45314 0.02361 1.00000
  O11 O 0.75562 0.24438 0.62804 1.00000
  O12 O 0.35519 0.64481 0.42941 1.00000
  O13 O 0.95552 0.04448 0.22731 1.00000
  O14 O 0.55748 0.44252 0.02753 1.00000
  O15 O 0.15876 0.84124 0.82914 1.00000

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