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RbInCo(MoO4)3

Alexandria ALEX

Alex-ID: agm010939754 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
RbInCo(MoO4)3
Alex-ID
agm010939754
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
675.08
ų
Cell a
10.1316
Å
Cell b
10.1316
Å
Cell c
10.1316
Å
α angle
56.45
°
β angle
56.45
°
γ angle
56.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbInCo(MoO4)3
Rb
2.00 · 5.6%
In
2.00 · 5.6%
Co
2.00 · 5.6%
Mo
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-2.0038
eV/atom
Corrected total energy
-277.8422
eV
Raw total energy
-236.0532
eV

Electronic Structure

Indirect band gap
0.0088
eV
Direct band gap
0.0088
eV
DOS at Fermi level
12.4507
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

RbIn(MoO4)2 CoMoO4

Computed at

2024-09-05 06:35:47.975714

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: agm010939754).

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 agm010939754
data_agm010939754
_cell_length_a     10.13159
_cell_length_b     10.13159
_cell_length_c     10.13159
_cell_angle_alpha  56.45272
_cell_angle_beta   56.45272
_cell_angle_gamma  56.45272
_cell_volume       675.08109
_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 0.49892 0.49892 0.49892 1.00000
  Rb2 Rb 0.99892 0.99892 0.99892 1.00000
  In1 In 0.64545 0.64545 0.64545 1.00000
  In2 In 0.14545 0.14545 0.14545 1.00000
  Co1 Co 0.85442 0.85442 0.85442 1.00000
  Co2 Co 0.35442 0.35442 0.35442 1.00000
  Mo1 Mo 0.97221 0.24298 0.53723 1.00000
  Mo2 Mo 0.53723 0.97221 0.24298 1.00000
  Mo3 Mo 0.74298 0.47221 0.03723 1.00000
  Mo4 Mo 0.24298 0.53723 0.97221 1.00000
  Mo5 Mo 0.47221 0.03723 0.74298 1.00000
  Mo6 Mo 0.03723 0.74298 0.47221 1.00000
  O1 O 0.99297 0.23405 0.35370 1.00000
  O2 O 0.85370 0.73405 0.49297 1.00000
  O3 O 0.94765 0.05326 0.71410 1.00000
  O4 O 0.57878 0.78114 0.42266 1.00000
  O5 O 0.71410 0.94765 0.05326 1.00000
  O6 O 0.92266 0.28114 0.07878 1.00000
  O7 O 0.50290 0.15258 0.26503 1.00000
  O8 O 0.35370 0.99297 0.23405 1.00000
  O9 O 0.78114 0.42266 0.57878 1.00000
  O10 O 0.73405 0.49297 0.85370 1.00000
  O11 O 0.76503 0.65258 0.00290 1.00000
  O12 O 0.55326 0.44765 0.21410 1.00000
  O13 O 0.42266 0.57878 0.78114 1.00000
  O14 O 0.23405 0.35370 0.99297 1.00000
  O15 O 0.26503 0.50290 0.15258 1.00000
  O16 O 0.21410 0.55326 0.44765 1.00000
  O17 O 0.65258 0.00290 0.76503 1.00000
  O18 O 0.49297 0.85370 0.73405 1.00000
  O19 O 0.05326 0.71410 0.94765 1.00000
  O20 O 0.28114 0.07878 0.92266 1.00000
  O21 O 0.44765 0.21410 0.55326 1.00000
  O22 O 0.07878 0.92266 0.28114 1.00000
  O23 O 0.15258 0.26503 0.50290 1.00000
  O24 O 0.00290 0.76503 0.65258 1.00000
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