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Rb2Mo2O7

Alexandria ALEX

Alex-ID: agm005569736 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Mo2O7
Alex-ID
agm005569736
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.42
ų
Cell a
6.9782
Å
Cell b
5.6713
Å
Cell c
6.9782
Å
α angle
96.68
°
β angle
105.31
°
γ angle
96.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mo2O7
Rb
2.00 · 18.2%
Mo
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-2.2047
eV/atom
Corrected total energy
-82.5561
eV
Raw total energy
-70.5780
eV

Electronic Structure

Indirect band gap
3.9309
eV
Direct band gap
3.9813
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1395
μB

Additional Information

Prototype ID

A2B2C7_1_spg12

Decomposition

Rb2Mo3O10 Rb2MoO4

Computed at

2023-06-04 22:21:01.753725

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: agm005569736).

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 agm005569736
data_agm005569736
_cell_length_a     6.97825
_cell_length_b     5.67125
_cell_length_c     6.97825
_cell_angle_alpha  96.68361
_cell_angle_beta   105.30522
_cell_angle_gamma  96.68359
_cell_volume       261.42420
_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 0.69298 1.00000 0.30702 1.00000
  Rb2 Rb 0.30702 0.00000 0.69298 1.00000
  Mo1 Mo 0.79105 0.58395 0.79105 1.00000
  Mo2 Mo 0.20895 0.41605 0.20895 1.00000
  O1 O 0.10158 0.24496 0.36138 1.00000
  O2 O 0.63862 0.75504 0.89842 1.00000
  O3 O 0.89842 0.75504 0.63862 1.00000
  O4 O 0.36138 0.24496 0.10158 1.00000
  O5 O 0.00000 0.50000 0.00000 1.00000
  O6 O 0.35777 0.68038 0.35777 1.00000
  O7 O 0.64223 0.31962 0.64223 1.00000
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