RbFe4Ge3(HO6)2

Alexandria ALEX

Alex-ID: agm006253752 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

RbFe4Ge3(HO6)2

Alex-ID

agm006253752

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

356.49

Å³

Cell a

5.8732

Cell b

5.8779

Cell c

11.6861

α angle

88.24

β angle

91.63

γ angle

62.26

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbFe4Ge3(HO6)2

1.00 · 4.5%

4.00 · 18.2%

3.00 · 13.6%

2.00 · 9.1%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.1510

eV/atom

Formation energy

-1.7760

eV/atom

Corrected total energy

-153.7212

Raw total energy

-134.3617

Electronic Structure

Indirect band gap

1.7025

Direct band gap

1.7370

DOS at Fermi level

0.0000

Total magnetisation

17.0001

μB

Additional Information

Prototype ID

AB2C3D4E12_20_spg1

Decomposition

Rb2Fe2Ge3O10 Fe2GeO4 H2O

Computed at

2024-02-22 22:43:24

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: agm006253752).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006253752
data_agm006253752
_cell_length_a     5.87318
_cell_length_b     5.87792
_cell_length_c     11.68612
_cell_angle_alpha  88.24215
_cell_angle_beta   91.62669
_cell_angle_gamma  62.26198
_cell_volume       356.48567
_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 0.47047 0.64763 0.93308 1.00000
  Fe1 Fe 0.35665 0.66589 0.56332 1.00000
  Fe2 Fe 0.61998 0.56709 0.32346 1.00000
  Fe3 Fe 0.08480 0.56882 0.17294 1.00000
  Fe4 Fe 0.69172 0.04588 0.48625 1.00000
  Ge1 Ge 0.58636 0.06930 0.17712 1.00000
  Ge2 Ge 0.11203 0.05922 0.30549 1.00000
  Ge3 Ge 0.92237 0.09172 0.73958 1.00000
  H1 H 0.27420 0.42628 0.39223 1.00000
  H2 H 0.82461 0.56131 0.54786 1.00000
  O1 O 0.42872 0.41949 0.43256 1.00000
  O2 O 0.67799 0.70473 0.50780 1.00000
  O3 O 0.48149 0.98151 0.30895 1.00000
  O4 O 0.77584 0.21368 0.22803 1.00000
  O5 O 0.67815 0.24324 0.63458 1.00000
  O6 O 0.18354 0.80557 0.70518 1.00000
  O7 O 0.24030 0.76849 0.22175 1.00000
  O8 O 0.06246 0.96900 0.44416 1.00000
  O9 O 0.02938 0.40788 0.30864 1.00000
  O10 O 0.32877 0.30032 0.09075 1.00000
  O11 O 0.75774 0.78632 0.10422 1.00000
  O12 O 0.91245 0.19656 0.87204 1.00000

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