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RbFe3SnGe3(HO6)2

Alexandria ALEX

Alex-ID: agm006283284 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbFe3SnGe3(HO6)2
Alex-ID
agm006283284
Elements
6
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
314.04
ų
Cell a
5.6825
Å
Cell b
5.6836
Å
Cell c
11.3819
Å
α angle
80.43
°
β angle
85.20
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbFe3SnGe3(HO6)2
Rb
1.00 · 4.5%
Fe
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
0.0457
eV/atom
Formation energy
-1.8935
eV/atom
Corrected total energy
-151.8452
eV
Raw total energy
-135.2187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
2.6768
Total magnetisation
11.9300
μB

Additional Information

Prototype ID

ABC2D3E3F12_0_spg1

Decomposition

Rb2Sn(GeO3)3 SnO Fe2GeO4 H2O

Computed at

2024-04-07 05:22:57

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: agm006283284).

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 agm006283284
data_agm006283284
_cell_length_a     5.68251
_cell_length_b     5.68356
_cell_length_c     11.38188
_cell_angle_alpha  80.43209
_cell_angle_beta   85.19680
_cell_angle_gamma  60.03631
_cell_volume       314.03673
_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 0.00107 0.00147 0.99336 1.00000
  Fe1 Fe 0.66576 0.16830 0.49940 1.00000
  Fe2 Fe 0.33324 0.83284 0.50019 1.00000
  Fe3 Fe 0.99793 0.49949 0.49992 1.00000
  Sn1 Sn 0.33504 0.25373 0.23421 1.00000
  Ge1 Ge 0.66753 0.58679 0.23768 1.00000
  Ge2 Ge 0.66803 0.74682 0.75823 1.00000
  Ge3 Ge 0.33476 0.41564 0.75802 1.00000
  H1 H 0.00339 0.88295 0.32555 1.00000
  H2 H 0.98540 0.11896 0.67886 1.00000
  O1 O 0.00104 0.85792 0.41246 1.00000
  O2 O 0.99103 0.14108 0.59236 1.00000
  O3 O 0.97094 0.58749 0.17924 1.00000
  O4 O 0.00179 0.49913 0.82043 1.00000
  O5 O 0.33706 0.19313 0.41370 1.00000
  O6 O 0.66476 0.53554 0.39713 1.00000
  O7 O 0.66795 0.79472 0.60136 1.00000
  O8 O 0.33486 0.47112 0.60117 1.00000
  O9 O 0.38514 0.90894 0.17758 1.00000
  O10 O 0.64871 0.32323 0.17809 1.00000
  O11 O 0.56300 0.06092 0.81916 1.00000
  O12 O 0.44155 0.61981 0.82191 1.00000
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