Bi(MoO5)2

Alexandria ALEX

Alex-ID: agm005226253 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Bi(MoO5)2

Alex-ID

agm005226253

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

404.31

Å³

Cell a

11.8039

Cell b

6.0161

Cell c

6.3124

α angle

64.41

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Bi(MoO5)2

2.00 · 7.7%

4.00 · 15.4%

20.00 · 76.9%

Energy & Stability

Energy above hull

0.0010

eV/atom

Formation energy

-1.6302

eV/atom

Corrected total energy

-192.6365

Raw total energy

-164.4667

Electronic Structure

Indirect band gap

1.0406

Direct band gap

1.0931

DOS at Fermi level

-0.0626

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB2C10_173_spg11

Decomposition

BiO4 MoO3

Computed at

2023-05-10 18:43:30.880190

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: agm005226253).

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 agm005226253
data_agm005226253
_cell_length_a     11.80389
_cell_length_b     6.01614
_cell_length_c     6.31242
_cell_angle_alpha  64.41351
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.30917
_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 0.25000 0.77530 0.64714 1.00000
  Bi2 Bi 0.75000 0.22470 0.35286 1.00000
  Mo1 Mo 0.40290 0.40975 0.19792 1.00000
  Mo2 Mo 0.90290 0.59025 0.80208 1.00000
  Mo3 Mo 0.59710 0.59025 0.80208 1.00000
  Mo4 Mo 0.09710 0.40975 0.19792 1.00000
  O1 O 0.25000 0.07266 0.90684 1.00000
  O2 O 0.75000 0.92734 0.09316 1.00000
  O3 O 0.25000 0.49059 0.04530 1.00000
  O4 O 0.75000 0.50941 0.95470 1.00000
  O5 O 0.43409 0.57932 0.83597 1.00000
  O6 O 0.93409 0.42068 0.16403 1.00000
  O7 O 0.56591 0.42068 0.16403 1.00000
  O8 O 0.06591 0.57932 0.83597 1.00000
  O9 O 0.34480 0.99591 0.83434 1.00000
  O10 O 0.84480 0.00409 0.16566 1.00000
  O11 O 0.65520 0.00409 0.16566 1.00000
  O12 O 0.15520 0.99591 0.83434 1.00000
  O13 O 0.37603 0.09187 0.35855 1.00000
  O14 O 0.87603 0.90813 0.64145 1.00000
  O15 O 0.62397 0.90813 0.64145 1.00000
  O16 O 0.12397 0.09187 0.35855 1.00000
  O17 O 0.37984 0.55027 0.38221 1.00000
  O18 O 0.87984 0.44973 0.61779 1.00000
  O19 O 0.62016 0.44973 0.61779 1.00000
  O20 O 0.12016 0.55027 0.38221 1.00000

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