Ti3Bi6MoO18

Alexandria ALEX

Alex-ID: agm020929985 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ti3Bi6MoO18

Alex-ID

agm020929985

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

382.15

Å³

Cell a

5.4447

Cell b

5.5184

Cell c

12.9913

α angle

90.17

β angle

101.75

γ angle

90.07

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ti3Bi6MoO18

3.00 · 10.7%

6.00 · 21.4%

1.00 · 3.6%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0045

eV/atom

Formation energy

-2.3397

eV/atom

Corrected total energy

-212.5597

Raw total energy

-196.3874

Electronic Structure

Indirect band gap

2.0572

Direct band gap

2.0938

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6D18_7_spg1

Decomposition

Ti3(BiO3)4 Bi2MoO6

Computed at

2024-09-22 11:29:52.981962

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: agm020929985).

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 agm020929985
data_agm020929985
_cell_length_a     5.44465
_cell_length_b     5.51841
_cell_length_c     12.99130
_cell_angle_alpha  90.17047
_cell_angle_beta   101.75474
_cell_angle_gamma  90.07260
_cell_volume       382.14561
_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 0.33209 0.96204 0.16924 1.00000
  Ti2 Ti 0.15962 0.94553 0.82416 1.00000
  Ti3 Ti 0.65989 0.44303 0.82366 1.00000
  Bi1 Bi 0.57987 0.02840 0.60126 1.00000
  Bi2 Bi 0.98362 0.01572 0.39737 1.00000
  Bi3 Bi 0.43600 0.53020 0.39635 1.00000
  Bi4 Bi 0.03284 0.51874 0.59999 1.00000
  Bi5 Bi 0.23871 0.49469 0.98445 1.00000
  Bi6 Bi 0.73373 0.99162 0.98710 1.00000
  Mo1 Mo 0.82547 0.44698 0.17081 1.00000
  O1 O 0.74679 0.74988 0.49748 1.00000
  O2 O 0.24575 0.74668 0.50077 1.00000
  O3 O 0.26368 0.24918 0.50030 1.00000
  O4 O 0.76504 0.25113 0.49847 1.00000
  O5 O 0.36765 0.62753 0.83438 1.00000
  O6 O 0.55170 0.62771 0.18190 1.00000
  O7 O 0.63378 0.13615 0.18080 1.00000
  O8 O 0.46535 0.12834 0.83546 1.00000
  O9 O 0.32938 0.89614 0.00978 1.00000
  O10 O 0.67468 0.39845 0.00849 1.00000
  O11 O 0.90407 0.70130 0.87111 1.00000
  O12 O 0.02306 0.69181 0.13094 1.00000
  O13 O 0.09204 0.20180 0.13215 1.00000
  O14 O 0.96327 0.20259 0.87047 1.00000
  O15 O 0.32499 0.91532 0.30919 1.00000
  O16 O 0.03221 0.94045 0.68706 1.00000
  O17 O 0.65427 0.43441 0.68637 1.00000
  O18 O 0.98045 0.43117 0.31052 1.00000

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