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RbSr3Cd3In(GeO3)8

Alexandria ALEX

Alex-ID: agm010347274 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula
RbSr3Cd3In(GeO3)8
Alex-ID
agm010347274
Elements
6
Sites
40
Space group
P2 (#3)
Crystal system
monoclinic
Volume
574.45
ų
Cell a
5.6858
Å
Cell b
9.8085
Å
Cell c
10.6513
Å
α angle
90.00
°
β angle
104.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSr3Cd3In(GeO3)8
Rb
1.00 · 2.5%
Sr
3.00 · 7.5%
Cd
3.00 · 7.5%
In
1.00 · 2.5%
Ge
8.00 · 20.0%
O
24.00 · 60.0%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-2.2531
eV/atom
Corrected total energy
-257.6379
eV
Raw total energy
-240.7830
eV

Electronic Structure

Indirect band gap
2.1508
eV
Direct band gap
2.2013
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D3E8F24_0_spg3

Decomposition

Sr3In2(GeO4)3 SrGe4O9 SrGeO3 Cd2GeO4 Rb4Ge9O20

Computed at

2024-12-31 19:51:20

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: agm010347274).

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 agm010347274
data_agm010347274
_cell_length_a     5.68578
_cell_length_b     9.80852
_cell_length_c     10.65134
_cell_angle_alpha  90.00000
_cell_angle_beta   104.74752
_cell_angle_gamma  90.00000
_cell_volume       574.44668
_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 0.50000 0.81440 0.00000 1.00000
  Sr1 Sr 0.50000 0.30906 0.50000 1.00000
  Sr2 Sr 0.00000 0.18758 0.00000 1.00000
  Sr3 Sr 0.00000 0.69073 0.50000 1.00000
  Cd1 Cd 0.50000 0.39875 0.00000 1.00000
  Cd2 Cd 0.50000 0.90229 0.50000 1.00000
  Cd3 Cd 0.00000 0.09681 0.50000 1.00000
  In1 In 0.00000 0.60141 0.00000 1.00000
  Ge1 Ge 0.52925 0.09117 0.21694 1.00000
  Ge2 Ge 0.53283 0.59285 0.71737 1.00000
  Ge3 Ge 0.47075 0.09117 0.78306 1.00000
  Ge4 Ge 0.46717 0.59285 0.28263 1.00000
  Ge5 Ge 0.96861 0.90550 0.78226 1.00000
  Ge6 Ge 0.97576 0.41171 0.28398 1.00000
  Ge7 Ge 0.03139 0.90550 0.21774 1.00000
  Ge8 Ge 0.02424 0.41171 0.71602 1.00000
  O1 O 0.77775 0.02506 0.15452 1.00000
  O2 O 0.76466 0.52544 0.64217 1.00000
  O3 O 0.22225 0.02506 0.84548 1.00000
  O4 O 0.23534 0.52544 0.35783 1.00000
  O5 O 0.74120 0.98574 0.84941 1.00000
  O6 O 0.72922 0.47670 0.34850 1.00000
  O7 O 0.25880 0.98574 0.15059 1.00000
  O8 O 0.27078 0.47670 0.65150 1.00000
  O9 O 0.60047 0.09362 0.38670 1.00000
  O10 O 0.62493 0.57537 0.88680 1.00000
  O11 O 0.39953 0.09362 0.61330 1.00000
  O12 O 0.37507 0.57537 0.11320 1.00000
  O13 O 0.89989 0.90440 0.61265 1.00000
  O14 O 0.90785 0.42114 0.11322 1.00000
  O15 O 0.10011 0.90440 0.38735 1.00000
  O16 O 0.09215 0.42114 0.88678 1.00000
  O17 O 0.42628 0.24346 0.13953 1.00000
  O18 O 0.42023 0.74544 0.64637 1.00000
  O19 O 0.57372 0.24346 0.86047 1.00000
  O20 O 0.57977 0.74544 0.35363 1.00000
  O21 O 0.03761 0.74470 0.85109 1.00000
  O22 O 0.07799 0.25774 0.35588 1.00000
  O23 O 0.96239 0.74470 0.14891 1.00000
  O24 O 0.92201 0.25774 0.64412 1.00000
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