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RbAlCd3Ge3(HO6)2

Alexandria ALEX

Alex-ID: agm006283541 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbAlCd3Ge3(HO6)2
Alex-ID
agm006283541
Elements
6
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
323.16
ų
Cell a
5.7579
Å
Cell b
5.7589
Å
Cell c
11.4134
Å
α angle
85.14
°
β angle
80.36
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAlCd3Ge3(HO6)2
Rb
1.00 · 4.5%
Al
1.00 · 4.5%
Cd
3.00 · 13.6%
Ge
3.00 · 13.6%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-1.9993
eV/atom
Corrected total energy
-131.2992
eV
Raw total energy
-122.8717
eV

Electronic Structure

Indirect band gap
1.4965
eV
Direct band gap
1.4971
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3E3F12_0_spg1

Decomposition

Rb2Al2Ge3O10 Cd2GeO4 H2O

Computed at

2024-12-03 07:04:53

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: agm006283541).

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 agm006283541
data_agm006283541
_cell_length_a     5.75788
_cell_length_b     5.75888
_cell_length_c     11.41336
_cell_angle_alpha  85.13759
_cell_angle_beta   80.35779
_cell_angle_gamma  60.01210
_cell_volume       323.16035
_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 0.00616 0.99959 0.97258 1.00000
  Al1 Al 0.74082 0.66610 0.77318 1.00000
  Cd1 Cd 0.82596 0.34210 0.50917 1.00000
  Cd2 Cd 0.16150 0.66121 0.50775 1.00000
  Cd3 Cd 0.50678 0.99630 0.50615 1.00000
  Ge1 Ge 0.40571 0.33330 0.77662 1.00000
  Ge2 Ge 0.25576 0.33174 0.23035 1.00000
  Ge3 Ge 0.58757 0.66575 0.23033 1.00000
  H1 H 0.12008 0.99574 0.69224 1.00000
  H2 H 0.89423 0.01322 0.30934 1.00000
  O1 O 0.13564 0.99837 0.60625 1.00000
  O2 O 0.87111 0.00608 0.39553 1.00000
  O3 O 0.51453 0.00010 0.82856 1.00000
  O4 O 0.46406 0.99881 0.16667 1.00000
  O5 O 0.79475 0.66584 0.61562 1.00000
  O6 O 0.45925 0.33359 0.61740 1.00000
  O7 O 0.20775 0.33000 0.38463 1.00000
  O8 O 0.53417 0.66706 0.38460 1.00000
  O9 O 0.05570 0.53824 0.82953 1.00000
  O10 O 0.59375 0.46041 0.82919 1.00000
  O11 O 0.94244 0.47711 0.16783 1.00000
  O12 O 0.42228 0.51933 0.16649 1.00000
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