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Rb2In2Ge3O10

Alexandria ALEX

Alex-ID: agm009077708 · Space group: Fdd2 (#43)

Basic Information

Formula
Rb2In2Ge3O10
Alex-ID
agm009077708
Elements
4
Sites
34
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
637.07
ų
Cell a
13.3585
Å
Cell b
9.9608
Å
Cell c
10.2346
Å
α angle
82.81
°
β angle
47.71
°
γ angle
49.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2In2Ge3O10
Rb
4.00 · 11.8%
In
4.00 · 11.8%
Ge
6.00 · 17.6%
O
20.00 · 58.8%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-2.0862
eV/atom
Corrected total energy
-212.7469
eV
Raw total energy
-198.7011
eV

Electronic Structure

Indirect band gap
2.5585
eV
Direct band gap
2.5585
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D10_14_spg43

Decomposition

Rb3In(GeO3)3 In2O3 Rb4Ge9O20

Computed at

2024-12-25 08:41:31

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: agm009077708).

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 agm009077708
data_agm009077708
_cell_length_a     13.35852
_cell_length_b     9.96079
_cell_length_c     10.23463
_cell_angle_alpha  82.81113
_cell_angle_beta   47.71347
_cell_angle_gamma  49.47540
_cell_volume       637.07423
_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 0.27470 0.11912 0.62189 1.00000
  Rb2 Rb 0.98429 0.62189 0.11912 1.00000
  Rb3 Rb 0.13088 0.97530 0.26571 1.00000
  Rb4 Rb 0.62811 0.26571 0.97530 1.00000
  In1 In 0.69276 0.49002 0.28164 1.00000
  In2 In 0.53558 0.28164 0.49002 1.00000
  In3 In 0.75998 0.55724 0.71442 1.00000
  In4 In 0.96836 0.71442 0.55724 1.00000
  Ge1 Ge 0.02120 0.97880 0.97880 1.00000
  Ge2 Ge 0.27120 0.22880 0.22880 1.00000
  Ge3 Ge 0.66983 0.74664 0.03288 1.00000
  Ge4 Ge 0.55065 0.03288 0.74664 1.00000
  Ge5 Ge 0.50336 0.58017 0.69935 1.00000
  Ge6 Ge 0.21712 0.69935 0.58017 1.00000
  O1 O 0.98894 0.17495 0.02620 1.00000
  O2 O 0.80991 0.02620 0.17495 1.00000
  O3 O 0.07505 0.26106 0.44009 1.00000
  O4 O 0.22380 0.44009 0.26106 1.00000
  O5 O 0.72849 0.65889 0.15392 1.00000
  O6 O 0.45871 0.15392 0.65889 1.00000
  O7 O 0.59111 0.52151 0.79129 1.00000
  O8 O 0.09608 0.79129 0.52151 1.00000
  O9 O 0.49893 0.50468 0.34420 1.00000
  O10 O 0.65218 0.34420 0.50468 1.00000
  O11 O 0.74532 0.75107 0.59782 1.00000
  O12 O 0.90580 0.59782 0.75107 1.00000
  O13 O 0.55928 0.70180 0.03799 1.00000
  O14 O 0.70093 0.03799 0.70180 1.00000
  O15 O 0.54820 0.69072 0.54907 1.00000
  O16 O 0.21201 0.54907 0.69072 1.00000
  O17 O 0.50187 0.02385 0.15282 1.00000
  O18 O 0.32147 0.15282 0.02385 1.00000
  O19 O 0.22615 0.74813 0.92853 1.00000
  O20 O 0.09718 0.92853 0.74813 1.00000
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