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RbCd2InCoSi3(HO6)2

Alexandria ALEX

Alex-ID: agm006254232 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbCd2InCoSi3(HO6)2
Alex-ID
agm006254232
Elements
7
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
301.76
ų
Cell a
5.5661
Å
Cell b
5.5557
Å
Cell c
11.3858
Å
α angle
81.28
°
β angle
85.68
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCd2InCoSi3(HO6)2
Rb
1.00 · 4.5%
Cd
2.00 · 9.1%
In
1.00 · 4.5%
Co
1.00 · 4.5%
Si
3.00 · 13.6%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-2.2392
eV/atom
Corrected total energy
-144.2186
eV
Raw total energy
-133.9171
eV

Electronic Structure

Indirect band gap
1.7293
eV
Direct band gap
1.7293
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0545
μB

Additional Information

Prototype ID

ABCD2E2F3G12_0_spg1

Decomposition

CdIn2O4 CdCoSiO4 Cd7Co(SiO4)4 Rb6In2Co2Si9O26 Rb2Co(Si2O5)2 In(HO)3

Computed at

2024-05-02 20:40:41.812190

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: agm006254232).

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 agm006254232
data_agm006254232
_cell_length_a     5.56610
_cell_length_b     5.55568
_cell_length_c     11.38584
_cell_angle_alpha  81.27716
_cell_angle_beta   85.67815
_cell_angle_gamma  60.12270
_cell_volume       301.76353
_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 0.00178 0.50361 0.00568 1.00000
  Cd1 Cd 0.66829 0.67778 0.49467 1.00000
  Cd2 Cd 0.34952 0.32094 0.49840 1.00000
  In1 In 0.32920 0.76312 0.22942 1.00000
  Co1 Co 0.99992 0.99586 0.50482 1.00000
  Si1 Si 0.67189 0.09376 0.22452 1.00000
  Si2 Si 0.67351 0.23936 0.76464 1.00000
  Si3 Si 0.33151 0.91151 0.76485 1.00000
  H1 H 0.00031 0.33930 0.31946 1.00000
  H2 H 0.96022 0.65818 0.69057 1.00000
  O1 O 0.00383 0.32551 0.40580 1.00000
  O2 O 0.99280 0.66103 0.60563 1.00000
  O3 O 0.30768 0.72070 0.41067 1.00000
  O4 O 0.69008 0.04321 0.37255 1.00000
  O5 O 0.69045 0.27179 0.62191 1.00000
  O6 O 0.31557 0.96678 0.62236 1.00000
  O7 O 0.95399 0.09179 0.16659 1.00000
  O8 O 0.00286 0.05608 0.82075 1.00000
  O9 O 0.40345 0.39611 0.17433 1.00000
  O10 O 0.64524 0.84496 0.17402 1.00000
  O11 O 0.50423 0.56004 0.81318 1.00000
  O12 O 0.50371 0.05852 0.81517 1.00000
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