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Rb3Sm(GeO3)2

Alexandria ALEX

Alex-ID: agm039636259 · Space group: P-3m1 (#164)

Basic Information

Formula
Rb3Sm(GeO3)2
Alex-ID
agm039636259
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
249.94
ų
Cell a
6.1867
Å
Cell b
6.1867
Å
Cell c
7.5403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Sm(GeO3)2
Rb
3.00 · 25.0%
Sm
1.00 · 8.3%
Ge
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1553
eV/atom
Formation energy
-2.2292
eV/atom
Corrected total energy
-73.3605
eV
Raw total energy
-69.1468
eV

Electronic Structure

Indirect band gap
0.0314
eV
Direct band gap
0.0529
eV
DOS at Fermi level
2.1132
Total magnetisation
1.8813
μB

Additional Information

Prototype ID

AB2C3D6_27_spg164

Decomposition

Rb6Ge2O7 Rb3SmGe2O7 RbGe Sm2O3

Computed at

2025-01-01 00:28:25

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: agm039636259).

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 agm039636259
data_agm039636259
_cell_length_a     6.18672
_cell_length_b     6.18672
_cell_length_c     7.54031
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       249.94298
_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 0.33333 0.66667 0.68913 1.00000
  Rb2 Rb 0.66667 0.33333 0.31087 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.66667 0.33333 0.76201 1.00000
  Ge2 Ge 0.33333 0.66667 0.23799 1.00000
  O1 O 0.64872 0.82436 0.31585 1.00000
  O2 O 0.17564 0.35128 0.31585 1.00000
  O3 O 0.17564 0.82436 0.31585 1.00000
  O4 O 0.82436 0.64872 0.68415 1.00000
  O5 O 0.35128 0.17564 0.68415 1.00000
  O6 O 0.82436 0.17564 0.68415 1.00000
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