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RbZn2CdInGe3(O5F)2

Alexandria ALEX

Alex-ID: agm010260431 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbZn2CdInGe3(O5F)2
Alex-ID
agm010260431
Elements
7
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
308.19
ų
Cell a
5.6454
Å
Cell b
5.6900
Å
Cell c
11.1876
Å
α angle
86.32
°
β angle
99.41
°
γ angle
119.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZn2CdInGe3(O5F)2
Rb
1.00 · 5.0%
Zn
2.00 · 10.0%
Cd
1.00 · 5.0%
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
0.0440
eV/atom
Formation energy
-2.0958
eV/atom
Corrected total energy
-115.4078
eV
Raw total energy
-108.3849
eV

Electronic Structure

Indirect band gap
2.0016
eV
Direct band gap
2.0307
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E2F3G10_0_spg1

Decomposition

Cd5Ge2(O4F)2 In2Ge2O7 Zn2GeO4 Rb4Ge9O20 Rb3InF6 Rb2GeF6

Computed at

2024-12-31 14:10:47

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: agm010260431).

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 agm010260431
data_agm010260431
_cell_length_a     5.64540
_cell_length_b     5.68999
_cell_length_c     11.18763
_cell_angle_alpha  86.32280
_cell_angle_beta   99.40575
_cell_angle_gamma  119.60698
_cell_volume       308.19227
_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 0.50369 0.98838 0.00037 1.00000
  Zn1 Zn 0.98998 0.00089 0.49875 1.00000
  Zn2 Zn 0.67431 0.34614 0.50034 1.00000
  Cd1 Cd 0.34342 0.67129 0.51481 1.00000
  In1 In 0.07740 0.31495 0.77059 1.00000
  Ge1 Ge 0.76228 0.66276 0.77410 1.00000
  Ge2 Ge 0.91334 0.67126 0.23729 1.00000
  Ge3 Ge 0.25246 0.32996 0.23772 1.00000
  O1 O 0.04563 0.96302 0.84095 1.00000
  O2 O 0.04890 0.99772 0.16932 1.00000
  O3 O 0.80222 0.39101 0.83592 1.00000
  O4 O 0.46222 0.64501 0.81068 1.00000
  O5 O 0.07181 0.50735 0.17809 1.00000
  O6 O 0.55881 0.48821 0.16804 1.00000
  O7 O 0.99507 0.30471 0.58161 1.00000
  O8 O 0.73810 0.67347 0.60790 1.00000
  O9 O 0.95181 0.68266 0.39584 1.00000
  O10 O 0.31331 0.32101 0.39555 1.00000
  F1 F 0.36627 0.04279 0.59197 1.00000
  F2 F 0.62895 0.99739 0.39018 1.00000
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