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RbCd3SnGe3(HO6)2

Alexandria ALEX

Alex-ID: agm006283587 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbCd3SnGe3(HO6)2
Alex-ID
agm006283587
Elements
6
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
362.31
ų
Cell a
6.5671
Å
Cell b
5.5596
Å
Cell c
12.1969
Å
α angle
77.57
°
β angle
95.87
°
γ angle
123.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCd3SnGe3(HO6)2
Rb
1.00 · 4.5%
Cd
3.00 · 13.6%
Sn
1.00 · 4.5%
Ge
3.00 · 13.6%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.2146
eV/atom
Formation energy
-1.6431
eV/atom
Corrected total energy
-123.7186
eV
Raw total energy
-115.2911
eV

Electronic Structure

Indirect band gap
0.3414
eV
Direct band gap
0.5003
eV
DOS at Fermi level
0.8209
Total magnetisation
0.9903
μB

Additional Information

Prototype ID

ABC2D3E3F12_13_spg1

Decomposition

Cd2GeO4 Rb2Sn(GeO3)3 SnO2 SnGeO3 Cd H2O

Computed at

2024-04-22 15:11:12.835743

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: agm006283587).

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 agm006283587
data_agm006283587
_cell_length_a     6.56711
_cell_length_b     5.55964
_cell_length_c     12.19688
_cell_angle_alpha  77.57352
_cell_angle_beta   95.87279
_cell_angle_gamma  123.56168
_cell_volume       362.30987
_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 0.68006 0.71757 0.93768 1.00000
  Cd1 Cd 0.32716 0.21825 0.43869 1.00000
  Cd2 Cd 0.84309 0.39938 0.65145 1.00000
  Cd3 Cd 0.44253 0.71815 0.62326 1.00000
  Sn1 Sn 0.11294 0.37168 0.17131 1.00000
  Ge1 Ge 0.51884 0.10173 0.21132 1.00000
  Ge2 Ge 0.27116 0.06538 0.72055 1.00000
  Ge3 Ge 0.69438 0.02335 0.39050 1.00000
  H1 H 0.17165 0.09494 0.05360 1.00000
  H2 H 0.16132 0.69870 0.87779 1.00000
  O1 O 0.67237 0.20759 0.48580 1.00000
  O2 O 0.16634 0.87313 0.59890 1.00000
  O3 O 0.78622 0.32869 0.12280 1.00000
  O4 O 0.29543 0.81494 0.13937 1.00000
  O5 O 0.00583 0.19624 0.33945 1.00000
  O6 O 0.56987 0.66753 0.46950 1.00000
  O7 O 0.08465 0.80422 0.84324 1.00000
  O8 O 0.55424 0.42671 0.72580 1.00000
  O9 O 0.11534 0.22974 0.03234 1.00000
  O10 O 0.39806 0.31217 0.23413 1.00000
  O11 O 0.11096 0.25858 0.67801 1.00000
  O12 O 0.51755 0.97133 0.75452 1.00000
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