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RbAlNi(MoO4)3

Alexandria ALEX

Alex-ID: agm010950002 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
RbAlNi(MoO4)3
Alex-ID
agm010950002
Elements
5
Sites
36
Space group
R32 (#155)
Crystal system
trigonal
Volume
609.99
ų
Cell a
9.8179
Å
Cell b
9.8179
Å
Cell c
9.8179
Å
α angle
56.18
°
β angle
56.18
°
γ angle
56.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAlNi(MoO4)3
Rb
2.00 · 5.6%
Al
2.00 · 5.6%
Ni
2.00 · 5.6%
Mo
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-2.1892
eV/atom
Corrected total energy
-283.7888
eV
Raw total energy
-241.4198
eV

Electronic Structure

Indirect band gap
3.8070
eV
Direct band gap
3.8765
eV
DOS at Fermi level
0.0000
Total magnetisation
3.8826
μB

Additional Information

Prototype ID

ABCD3E12_12_spg155

Decomposition

RbAl(MoO4)2 NiMoO4

Computed at

2024-08-24 23:49:15.574939

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: agm010950002).

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 agm010950002
data_agm010950002
_cell_length_a     9.81790
_cell_length_b     9.81790
_cell_length_c     9.81790
_cell_angle_alpha  56.17939
_cell_angle_beta   56.17939
_cell_angle_gamma  56.17939
_cell_volume       609.99374
_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 0.24939 0.24939 0.24939 1.00000
  Rb2 Rb 0.75061 0.75061 0.75061 1.00000
  Al1 Al 0.39567 0.39567 0.39567 1.00000
  Al2 Al 0.60433 0.60433 0.60433 1.00000
  Ni1 Ni 0.89581 0.89581 0.89581 1.00000
  Ni2 Ni 0.10419 0.10419 0.10419 1.00000
  Mo1 Mo 0.77225 0.50000 0.22775 1.00000
  Mo2 Mo 0.22775 0.77225 0.50000 1.00000
  Mo3 Mo 0.71355 0.00000 0.28645 1.00000
  Mo4 Mo 0.00000 0.28645 0.71355 1.00000
  Mo5 Mo 0.28645 0.71355 0.00000 1.00000
  Mo6 Mo 0.50000 0.22775 0.77225 1.00000
  O1 O 0.96088 0.31008 0.19487 1.00000
  O2 O 0.90594 0.00166 0.26186 1.00000
  O3 O 0.19487 0.96088 0.31008 1.00000
  O4 O 0.32502 0.52815 0.19592 1.00000
  O5 O 0.58509 0.48048 0.25609 1.00000
  O6 O 0.25609 0.58509 0.48048 1.00000
  O7 O 0.52815 0.19592 0.32502 1.00000
  O8 O 0.19592 0.32502 0.52815 1.00000
  O9 O 0.48048 0.25609 0.58509 1.00000
  O10 O 0.99834 0.09406 0.73814 1.00000
  O11 O 0.00166 0.26186 0.90594 1.00000
  O12 O 0.67498 0.80408 0.47185 1.00000
  O13 O 0.41491 0.74391 0.51952 1.00000
  O14 O 0.31008 0.19487 0.96088 1.00000
  O15 O 0.03912 0.80513 0.68992 1.00000
  O16 O 0.74391 0.51952 0.41491 1.00000
  O17 O 0.47185 0.67498 0.80408 1.00000
  O18 O 0.26186 0.90594 0.00166 1.00000
  O19 O 0.80408 0.47185 0.67498 1.00000
  O20 O 0.09406 0.73814 0.99834 1.00000
  O21 O 0.51952 0.41491 0.74391 1.00000
  O22 O 0.68992 0.03912 0.80513 1.00000
  O23 O 0.73814 0.99834 0.09406 1.00000
  O24 O 0.80513 0.68992 0.03912 1.00000
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