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RbAlFe3(GeO4)3

Alexandria ALEX

Alex-ID: agm010390076 · Space group: P1 (#1)

Basic Information

Formula
RbAlFe3(GeO4)3
Alex-ID
agm010390076
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
281.08
ų
Cell a
5.3933
Å
Cell b
5.3756
Å
Cell c
11.3243
Å
α angle
94.20
°
β angle
94.04
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAlFe3(GeO4)3
Rb
1.00 · 5.0%
Al
1.00 · 5.0%
Fe
3.00 · 15.0%
Ge
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2243
eV/atom
Formation energy
-1.9970
eV/atom
Corrected total energy
-143.3917
eV
Raw total energy
-126.7652
eV

Electronic Structure

Indirect band gap
1.8171
eV
Direct band gap
1.8608
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9664
μB

Additional Information

Prototype ID

ABC3D3E12_37_spg1

Decomposition

Rb2Al2Ge3O10 Fe3(GeO4)2 Fe2GeO4 Fe2O3

Computed at

2024-04-22 23:02:55.954776

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: agm010390076).

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 agm010390076
data_agm010390076
_cell_length_a     5.39334
_cell_length_b     5.37562
_cell_length_c     11.32425
_cell_angle_alpha  94.20434
_cell_angle_beta   94.04371
_cell_angle_gamma  120.09940
_cell_volume       281.08469
_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 0.49798 0.50780 0.00998 1.00000
  Al1 Al 0.00992 0.00212 0.49453 1.00000
  Fe1 Fe 0.65397 0.33688 0.49673 1.00000
  Fe2 Fe 0.34203 0.64633 0.49616 1.00000
  Fe3 Fe 0.90221 0.24133 0.24367 1.00000
  Ge1 Ge 0.23793 0.91064 0.23729 1.00000
  Ge2 Ge 0.08831 0.76455 0.75315 1.00000
  Ge3 Ge 0.75559 0.09663 0.75280 1.00000
  O1 O 0.94086 0.93315 0.18042 1.00000
  O2 O 0.02044 0.02961 0.81977 1.00000
  O3 O 0.18428 0.57080 0.18610 1.00000
  O4 O 0.54175 0.17174 0.17968 1.00000
  O5 O 0.86139 0.44984 0.81865 1.00000
  O6 O 0.44079 0.86771 0.81717 1.00000
  O7 O 0.95058 0.27806 0.41530 1.00000
  O8 O 0.29068 0.96982 0.40156 1.00000
  O9 O 0.03378 0.70915 0.59652 1.00000
  O10 O 0.71593 0.04156 0.59597 1.00000
  O11 O 0.68138 0.65386 0.42396 1.00000
  O12 O 0.35021 0.31842 0.58061 1.00000
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