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RbCrInCo2(SiO4)3

Alexandria ALEX

Alex-ID: agm010348138 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbCrInCo2(SiO4)3
Alex-ID
agm010348138
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
273.33
ų
Cell a
5.3403
Å
Cell b
5.3372
Å
Cell c
11.0754
Å
α angle
94.91
°
β angle
93.22
°
γ angle
119.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCrInCo2(SiO4)3
Rb
1.00 · 5.0%
Cr
1.00 · 5.0%
In
1.00 · 5.0%
Co
2.00 · 10.0%
Si
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-2.4278
eV/atom
Corrected total energy
-151.9316
eV
Raw total energy
-137.7431
eV

Electronic Structure

Indirect band gap
0.6929
eV
Direct band gap
0.7342
eV
DOS at Fermi level
-0.2046
Total magnetisation
7.9663
μB

Additional Information

Prototype ID

ABCD2E3F12_1_spg1

Decomposition

Co3O4 Cr2CoO4 In2O3 Rb4In2Si8O21 SiO2

Computed at

2024-07-11 21:24:41.426942

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: agm010348138).

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 agm010348138
data_agm010348138
_cell_length_a     5.34027
_cell_length_b     5.33720
_cell_length_c     11.07540
_cell_angle_alpha  94.91000
_cell_angle_beta   93.21796
_cell_angle_gamma  119.00712
_cell_volume       273.32826
_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 0.49495 0.50677 0.99665 1.00000
  Cr1 Cr 0.01629 0.99996 0.50388 1.00000
  In1 In 0.87954 0.23905 0.23568 1.00000
  Co1 Co 0.65980 0.33589 0.50503 1.00000
  Co2 Co 0.34564 0.65342 0.49372 1.00000
  Si1 Si 0.21913 0.89930 0.23124 1.00000
  Si2 Si 0.10277 0.76992 0.75825 1.00000
  Si3 Si 0.76377 0.10178 0.75759 1.00000
  O1 O 0.92067 0.88807 0.18158 1.00000
  O2 O 0.94752 0.95274 0.81366 1.00000
  O3 O 0.20016 0.59468 0.17877 1.00000
  O4 O 0.48132 0.15611 0.17187 1.00000
  O5 O 0.94770 0.45161 0.81106 1.00000
  O6 O 0.44883 0.95283 0.81443 1.00000
  O7 O 0.95801 0.29427 0.42421 1.00000
  O8 O 0.28026 0.95260 0.38692 1.00000
  O9 O 0.06602 0.72585 0.61082 1.00000
  O10 O 0.72036 0.04661 0.60913 1.00000
  O11 O 0.67559 0.63917 0.42478 1.00000
  O12 O 0.37165 0.33939 0.59071 1.00000
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