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RbCd3InGe3(O5F)2

Alexandria ALEX

Alex-ID: agm010319085 · Space group: P1 (#1)

Basic Information

Formula
RbCd3InGe3(O5F)2
Alex-ID
agm010319085
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
329.24
ų
Cell a
5.8197
Å
Cell b
5.8242
Å
Cell c
11.3825
Å
α angle
85.38
°
β angle
100.11
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCd3InGe3(O5F)2
Rb
1.00 · 5.0%
Cd
3.00 · 15.0%
In
1.00 · 5.0%
Ge
3.00 · 15.0%
O
10.00 · 50.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-2.0309
eV/atom
Corrected total energy
-113.4021
eV
Raw total energy
-106.3792
eV

Electronic Structure

Indirect band gap
1.5581
eV
Direct band gap
1.5963
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0818
μB

Additional Information

Prototype ID

ABC2D3E3F10_0_spg1

Decomposition

Cd2GeO4 Cd5Ge2(O4F)2 In2Ge2O7 Rb4Ge9O20 Rb3InF6

Computed at

2025-01-26 18:23:30

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: agm010319085).

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 agm010319085
data_agm010319085
_cell_length_a     5.81966
_cell_length_b     5.82418
_cell_length_c     11.38253
_cell_angle_alpha  85.38090
_cell_angle_beta   100.10734
_cell_angle_gamma  119.90509
_cell_volume       329.23726
_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 0.50235 0.00221 0.99268 1.00000
  Cd1 Cd 0.33744 0.66282 0.50555 1.00000
  Cd2 Cd 0.66733 0.33785 0.50095 1.00000
  Cd3 Cd 0.98910 0.99332 0.50014 1.00000
  In1 In 0.09163 0.33108 0.77792 1.00000
  Ge1 Ge 0.76154 0.66666 0.78179 1.00000
  Ge2 Ge 0.91374 0.67201 0.22790 1.00000
  Ge3 Ge 0.24810 0.33606 0.22849 1.00000
  O1 O 0.82589 0.41000 0.83876 1.00000
  O2 O 0.47699 0.62283 0.83671 1.00000
  O3 O 0.06317 0.50602 0.16858 1.00000
  O4 O 0.55846 0.49750 0.16635 1.00000
  O5 O 0.02714 0.32920 0.59308 1.00000
  O6 O 0.70790 0.66723 0.61871 1.00000
  O7 O 0.96373 0.67465 0.38395 1.00000
  O8 O 0.29966 0.33115 0.38437 1.00000
  O9 O 0.03777 0.96934 0.83977 1.00000
  O10 O 0.05285 0.00295 0.16570 1.00000
  F1 F 0.36698 0.00259 0.60361 1.00000
  F2 F 0.60822 0.98452 0.38498 1.00000
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