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Bi5(MoO6)2

Alexandria ALEX

Alex-ID: agm005652400 · Space group: C2/m (#12)

Basic Information

Formula
Bi5(MoO6)2
Alex-ID
agm005652400
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.00
ų
Cell a
6.2299
Å
Cell b
7.5283
Å
Cell c
7.1477
Å
α angle
104.99
°
β angle
115.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi5(MoO6)2
Bi
5.00 · 26.3%
Mo
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-1.7966
eV/atom
Corrected total energy
-134.7008
eV
Raw total energy
-119.2113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
1.3367
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

A2B5C12_320_spg12

Decomposition

Bi14MoO24 Bi10(MoO8)3 MoO2

Computed at

2023-06-26 02:10:01.302854

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: agm005652400).

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 agm005652400
data_agm005652400
_cell_length_a     6.22991
_cell_length_b     7.52828
_cell_length_c     7.14768
_cell_angle_alpha  104.98818
_cell_angle_beta   115.83617
_cell_angle_gamma  89.99999
_cell_volume       288.99741
_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 0.69834 0.35687 0.39668 1.00000
  Bi2 Bi 0.69076 0.82667 0.38152 1.00000
  Bi3 Bi 0.00000 0.50000 0.00000 1.00000
  Bi4 Bi 0.30924 0.17333 0.61848 1.00000
  Bi5 Bi 0.30166 0.64313 0.60332 1.00000
  Mo1 Mo 0.24451 1.00000 1.00000 1.00000
  Mo2 Mo 0.75549 0.00000 0.00000 1.00000
  O1 O 0.00083 0.82103 0.00166 1.00000
  O2 O 0.89278 0.08423 0.32120 1.00000
  O3 O 0.42842 0.08423 0.32120 1.00000
  O4 O 0.90555 0.57955 0.30590 1.00000
  O5 O 0.40035 0.57955 0.30590 1.00000
  O6 O 0.49627 0.18245 0.99254 1.00000
  O7 O 0.50373 0.81755 0.00746 1.00000
  O8 O 0.09445 0.42045 0.69410 1.00000
  O9 O 0.59965 0.42045 0.69410 1.00000
  O10 O 0.10722 0.91577 0.67880 1.00000
  O11 O 0.57158 0.91577 0.67880 1.00000
  O12 O 0.99917 0.17897 0.99834 1.00000
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