Navigation

HEAS Data Platform · Materials Science Database

Rb2UNi(MoO4)4

Alexandria ALEX

Alex-ID: agm010255236 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2UNi(MoO4)4
Alex-ID
agm010255236
Elements
5
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
477.84
ų
Cell a
9.8161
Å
Cell b
9.8161
Å
Cell c
10.3355
Å
α angle
58.28
°
β angle
121.72
°
γ angle
144.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2UNi(MoO4)4
Rb
2.00 · 8.3%
U
1.00 · 4.2%
Ni
1.00 · 4.2%
Mo
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-2.2579
eV/atom
Corrected total energy
-195.8535
eV
Raw total energy
-168.3289
eV

Electronic Structure

Indirect band gap
0.0532
eV
Direct band gap
0.0532
eV
DOS at Fermi level
4.5778
Total magnetisation
4.0002
μB

Additional Information

Prototype ID

ABC2D4E16_4_spg12

Decomposition

RbUMoO6 Rb2Mo3O10 NiMoO4 MoO2

Computed at

2025-01-06 10:30:48

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: agm010255236).

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 agm010255236
data_agm010255236
_cell_length_a     9.81613
_cell_length_b     9.81613
_cell_length_c     10.33551
_cell_angle_alpha  58.28326
_cell_angle_beta   121.71674
_cell_angle_gamma  144.88970
_cell_volume       477.84419
_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 0.75885 0.24115 0.77131 1.00000
  Rb2 Rb 0.24115 0.75885 0.22869 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.87679 0.12321 0.55767 1.00000
  Mo2 Mo 0.38500 0.61500 0.04125 1.00000
  Mo3 Mo 0.12321 0.87679 0.44233 1.00000
  Mo4 Mo 0.61500 0.38500 0.95875 1.00000
  O1 O 0.76513 0.23487 0.45365 1.00000
  O2 O 0.27258 0.72742 0.91903 1.00000
  O3 O 0.23487 0.76513 0.54635 1.00000
  O4 O 0.72742 0.27258 0.08097 1.00000
  O5 O 0.16371 0.33710 0.50200 1.00000
  O6 O 0.67461 0.82906 0.00283 1.00000
  O7 O 0.66290 0.83629 0.50200 1.00000
  O8 O 0.17094 0.32539 0.00283 1.00000
  O9 O 0.91937 0.08063 0.75959 1.00000
  O10 O 0.41493 0.58507 0.24622 1.00000
  O11 O 0.83629 0.66290 0.49800 1.00000
  O12 O 0.32539 0.17094 0.99717 1.00000
  O13 O 0.33710 0.16371 0.49800 1.00000
  O14 O 0.82906 0.67461 0.99717 1.00000
  O15 O 0.08063 0.91937 0.24041 1.00000
  O16 O 0.58507 0.41493 0.75378 1.00000
Get direct link