Rb5(MoO3)2

Alexandria ALEX

Alex-ID: agm005672682 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Rb5(MoO3)2

Alex-ID

agm005672682

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

597.59

Å³

Cell a

6.9620

Cell b

6.9620

Cell c

13.7229

α angle

76.89

β angle

76.89

γ angle

69.17

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb5(MoO3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.1206

eV/atom

Formation energy

-1.7192

eV/atom

Corrected total energy

-157.1987

Raw total energy

-134.6472

Electronic Structure

Indirect band gap

0.9575

Direct band gap

0.9575

DOS at Fermi level

-0.1398

Total magnetisation

2.1188

μB

Additional Information

Prototype ID

A2B5C6_38_spg15

Decomposition

Rb3MoO4 Rb Mo

Computed at

2023-06-21 20:45:05.671006

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: agm005672682).

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 agm005672682
data_agm005672682
_cell_length_a     6.96204
_cell_length_b     6.96204
_cell_length_c     13.72289
_cell_angle_alpha  76.88650
_cell_angle_beta   76.88649
_cell_angle_gamma  69.16624
_cell_volume       597.58795
_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
  Rb1 Rb 0.68324 0.19270 0.00274 1.00000
  Rb2 Rb 0.80730 0.31676 0.49726 1.00000
  Rb3 Rb 0.31676 0.80730 0.99726 1.00000
  Rb4 Rb 0.19270 0.68324 0.50274 1.00000
  Rb5 Rb 0.75644 0.93246 0.72003 1.00000
  Rb6 Rb 0.06754 0.24356 0.77997 1.00000
  Rb7 Rb 0.24356 0.06754 0.27997 1.00000
  Rb8 Rb 0.93246 0.75644 0.22003 1.00000
  Rb9 Rb 0.40649 0.59351 0.75000 1.00000
  Rb10 Rb 0.59351 0.40649 0.25000 1.00000
  Mo1 Mo 0.34313 0.13689 0.53432 1.00000
  Mo2 Mo 0.86311 0.65687 0.96568 1.00000
  Mo3 Mo 0.65687 0.86311 0.46568 1.00000
  Mo4 Mo 0.13689 0.34313 0.03432 1.00000
  O1 O 0.15166 0.00424 0.61384 1.00000
  O2 O 0.99576 0.84834 0.88616 1.00000
  O3 O 0.84834 0.99576 0.38616 1.00000
  O4 O 0.00424 0.15166 0.11384 1.00000
  O5 O 0.41888 0.26975 0.62018 1.00000
  O6 O 0.73025 0.58112 0.87982 1.00000
  O7 O 0.58112 0.73025 0.37982 1.00000
  O8 O 0.26975 0.41888 0.12018 1.00000
  O9 O 0.74344 0.68604 0.58281 1.00000
  O10 O 0.31396 0.25656 0.91719 1.00000
  O11 O 0.25656 0.31396 0.41719 1.00000
  O12 O 0.68604 0.74344 0.08281 1.00000

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