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Rb5LiCo(GeO4)2

Alexandria ALEX

Alex-ID: agm010369999 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Rb5LiCo(GeO4)2
Alex-ID
agm010369999
Elements
5
Sites
34
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
663.67
ų
Cell a
6.9076
Å
Cell b
6.9076
Å
Cell c
14.3258
Å
α angle
83.33
°
β angle
83.33
°
γ angle
99.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5LiCo(GeO4)2
Rb
10.00 · 29.4%
Li
2.00 · 5.9%
Co
2.00 · 5.9%
Ge
4.00 · 11.8%
O
16.00 · 47.1%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.9493
eV/atom
Corrected total energy
-191.8283
eV
Raw total energy
-176.8436
eV

Electronic Structure

Indirect band gap
1.9531
eV
Direct band gap
1.9623
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC2D5E8_2_spg15

Decomposition

Rb5LiGe2O7 CoO

Computed at

2024-08-25 00:07:06.969894

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: agm010369999).

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 agm010369999
data_agm010369999
_cell_length_a     6.90756
_cell_length_b     6.90756
_cell_length_c     14.32584
_cell_angle_alpha  83.32589
_cell_angle_beta   83.32589
_cell_angle_gamma  99.27203
_cell_volume       663.66673
_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 0.37104 0.62896 0.25000 1.00000
  Rb2 Rb 0.08398 0.46145 0.85643 1.00000
  Rb3 Rb 0.62896 0.37104 0.75000 1.00000
  Rb4 Rb 0.91602 0.53855 0.14357 1.00000
  Rb5 Rb 0.02870 0.73657 0.57281 1.00000
  Rb6 Rb 0.46145 0.08398 0.35643 1.00000
  Rb7 Rb 0.26343 0.97130 0.92719 1.00000
  Rb8 Rb 0.73657 0.02870 0.07281 1.00000
  Rb9 Rb 0.53855 0.91602 0.64357 1.00000
  Rb10 Rb 0.97130 0.26343 0.42719 1.00000
  Li1 Li 0.95453 0.04547 0.75000 1.00000
  Li2 Li 0.04547 0.95453 0.25000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.28063 0.21317 0.13126 1.00000
  Ge2 Ge 0.78683 0.71937 0.36874 1.00000
  Ge3 Ge 0.71937 0.78683 0.86874 1.00000
  Ge4 Ge 0.21317 0.28063 0.63126 1.00000
  O1 O 0.53520 0.34592 0.11442 1.00000
  O2 O 0.75193 0.85699 0.26154 1.00000
  O3 O 0.85699 0.75193 0.76154 1.00000
  O4 O 0.77358 0.65263 0.97565 1.00000
  O5 O 0.22642 0.34737 0.02435 1.00000
  O6 O 0.14301 0.24807 0.23846 1.00000
  O7 O 0.34592 0.53520 0.61442 1.00000
  O8 O 0.75275 0.04703 0.86670 1.00000
  O9 O 0.95297 0.24725 0.63330 1.00000
  O10 O 0.46480 0.65408 0.88558 1.00000
  O11 O 0.24807 0.14301 0.73846 1.00000
  O12 O 0.04703 0.75275 0.36670 1.00000
  O13 O 0.65263 0.77358 0.47565 1.00000
  O14 O 0.24725 0.95297 0.13330 1.00000
  O15 O 0.65408 0.46480 0.38558 1.00000
  O16 O 0.34737 0.22642 0.52435 1.00000
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