Bi(MoO3)2

Alexandria ALEX

Alex-ID: agm005709971 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula

Bi(MoO3)2

Alex-ID

agm005709971

Elements

Sites

Space group

P-3m1 (#164)

Crystal system

trigonal

Volume

387.13

Å³

Cell a

4.9477

Cell b

9.5053

Cell c

9.5053

α angle

120.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Bi(MoO3)2

3.00 · 11.1%

6.00 · 22.2%

18.00 · 66.7%

Energy & Stability

Energy above hull

0.1671

eV/atom

Formation energy

-1.8645

eV/atom

Corrected total energy

-216.2185

Raw total energy

-182.3912

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0002

DOS at Fermi level

4.1009

Total magnetisation

9.0000

μB

Additional Information

Prototype ID

AB2C6_9_spg164

Decomposition

Bi2MoO6 MoO2

Computed at

2023-07-09 01:57:18.864933

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: agm005709971).

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 agm005709971
data_agm005709971
_cell_length_a     4.94769
_cell_length_b     9.50527
_cell_length_c     9.50527
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       387.13447
_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
  Bi1 Bi 0.51296 0.66667 0.33333 1.00000
  Bi2 Bi 0.48704 0.33333 0.66667 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 1.00000 0.34148 1.00000
  Mo2 Mo 0.00000 0.65852 0.65852 1.00000
  Mo3 Mo 0.00000 0.34148 1.00000 1.00000
  Mo4 Mo 0.00000 0.00000 0.65852 1.00000
  Mo5 Mo 0.00000 0.34148 0.34148 1.00000
  Mo6 Mo 0.00000 0.65852 0.00000 1.00000
  O1 O 0.23776 0.91686 0.45843 1.00000
  O2 O 0.23776 0.54157 0.08314 1.00000
  O3 O 0.23776 0.54157 0.45843 1.00000
  O4 O 0.76224 0.45843 0.54157 1.00000
  O5 O 0.76224 0.45843 0.91686 1.00000
  O6 O 0.76224 0.08314 0.54157 1.00000
  O7 O 0.78707 0.43190 0.21595 1.00000
  O8 O 0.78707 0.78405 0.56810 1.00000
  O9 O 0.78707 0.78405 0.21595 1.00000
  O10 O 0.79507 0.75215 0.87608 1.00000
  O11 O 0.79507 0.12392 0.24785 1.00000
  O12 O 0.79507 0.12392 0.87608 1.00000
  O13 O 0.20493 0.87608 0.12392 1.00000
  O14 O 0.20493 0.87608 0.75215 1.00000
  O15 O 0.20493 0.24785 0.12392 1.00000
  O16 O 0.21293 0.56810 0.78405 1.00000
  O17 O 0.21293 0.21595 0.43190 1.00000
  O18 O 0.21293 0.21595 0.78405 1.00000

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