Navigation

HEAS Data Platform · Materials Science Database

Rb6MoO8

Alexandria ALEX

Alex-ID: agm071585129 · Space group: P1 (#1)

Basic Information

Formula
Rb6MoO8
Alex-ID
agm071585129
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
368.37
ų
Cell a
4.8686
Å
Cell b
6.6971
Å
Cell c
11.4968
Å
α angle
93.06
°
β angle
96.54
°
γ angle
97.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6MoO8
Rb
6.00 · 40.0%
Mo
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-1.6579
eV/atom
Corrected total energy
-81.1704
eV
Raw total energy
-72.0210
eV

Electronic Structure

Indirect band gap
0.0088
eV
Direct band gap
0.0568
eV
DOS at Fermi level
8.4867
Total magnetisation
2.0031
μB

Additional Information

Prototype ID

AB6C8_1110_spg1

Decomposition

Rb4MoO5 Rb2O3

Computed at

2024-10-07 04:21:58.336223

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: agm071585129).

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 agm071585129
data_agm071585129
_cell_length_a     4.86858
_cell_length_b     6.69713
_cell_length_c     11.49676
_cell_angle_alpha  93.06281
_cell_angle_beta   96.53972
_cell_angle_gamma  97.47272
_cell_volume       368.36851
_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 0.34678 0.14376 0.63375 1.00000
  Rb2 Rb 0.51862 0.19922 0.16028 1.00000
  Rb3 Rb 0.14742 0.48961 0.36189 1.00000
  Rb4 Rb 0.73364 0.91518 0.41245 1.00000
  Rb5 Rb 0.33683 0.63080 0.95111 1.00000
  Rb6 Rb 0.80530 0.60410 0.64342 1.00000
  Mo1 Mo 0.84487 0.10708 0.89526 1.00000
  O1 O 0.00626 0.23091 0.03457 1.00000
  O2 O 0.88891 0.84404 0.87459 1.00000
  O3 O 0.43528 0.77219 0.19090 1.00000
  O4 O 0.47863 0.10554 0.89948 1.00000
  O5 O 0.62893 0.29719 0.42486 1.00000
  O6 O 0.92884 0.25290 0.77226 1.00000
  O7 O 0.62109 0.63715 0.20312 1.00000
  O8 O 0.27860 0.77034 0.54207 1.00000
Get direct link