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Rb2Ac(GeO3)2

Alexandria ALEX

Alex-ID: agm004569724 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Ac(GeO3)2
Alex-ID
agm004569724
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.12
ų
Cell a
6.3309
Å
Cell b
6.3243
Å
Cell c
7.4119
Å
α angle
116.87
°
β angle
90.00
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ac(GeO3)2
Rb
2.00 · 18.2%
Ac
1.00 · 9.1%
Ge
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
-2.3889
eV/atom
Corrected total energy
-71.3057
eV
Raw total energy
-67.0920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5125
eV
DOS at Fermi level
1.4848
Total magnetisation
0.9328
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

RbAcGeO4 Rb2GeO3 Ac2Ge2O7 Ge

Computed at

2022-06-24 13:58:19.562076

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: agm004569724).

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 agm004569724
data_agm004569724
_cell_length_a     6.33091
_cell_length_b     6.32426
_cell_length_c     7.41188
_cell_angle_alpha  116.86946
_cell_angle_beta   90.00000
_cell_angle_gamma  120.03481
_cell_volume       219.12152
_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 0.70768 0.41535 0.16711 1.00000
  Rb2 Rb 0.29232 0.58465 0.83289 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.94986 0.89973 0.79356 1.00000
  Ge2 Ge 0.05014 0.10027 0.20644 1.00000
  O1 O 0.76348 0.52696 0.67058 1.00000
  O2 O 0.20819 0.95034 0.23637 1.00000
  O3 O 0.25785 0.04966 0.76363 1.00000
  O4 O 0.79181 0.04966 0.76363 1.00000
  O5 O 0.74215 0.95034 0.23637 1.00000
  O6 O 0.23652 0.47304 0.32942 1.00000
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