Rb2Ni(Ge2O5)2

Alexandria ALEX

Alex-ID: agm020053287 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula

Rb2Ni(Ge2O5)2

Alex-ID

agm020053287

Elements

Sites

Space group

P2_12_12_1 (#19)

Crystal system

orthorhombic

Volume

1,184.17

Å³

Cell a

7.3570

Cell b

10.6742

Cell c

15.0792

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2Ni(Ge2O5)2

8.00 · 11.8%

4.00 · 5.9%

16.00 · 23.5%

40.00 · 58.8%

Energy & Stability

Energy above hull

0.0128

eV/atom

Formation energy

-2.0065

eV/atom

Corrected total energy

-439.5244

Raw total energy

-402.7768

Electronic Structure

Indirect band gap

2.5121

Direct band gap

2.5580

DOS at Fermi level

0.0000

Total magnetisation

8.0479

μB

Additional Information

Prototype ID

AB2C4D10_12_spg19

Decomposition

Rb2Ge2O5 Ni2GeO4 Rb4Ge9O20

Computed at

2024-10-01 09:06:45.733406

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: agm020053287).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020053287
data_agm020053287
_cell_length_a     7.35702
_cell_length_b     10.67422
_cell_length_c     15.07917
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1184.17459
_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 0.73142 0.39694 0.61678 1.00000
  Rb2 Rb 0.23142 0.10306 0.38322 1.00000
  Rb3 Rb 0.76858 0.60306 0.11678 1.00000
  Rb4 Rb 0.26858 0.89694 0.88322 1.00000
  Rb5 Rb 0.51782 0.67211 0.39988 1.00000
  Rb6 Rb 0.01782 0.82789 0.60012 1.00000
  Rb7 Rb 0.48218 0.17211 0.10012 1.00000
  Rb8 Rb 0.98218 0.32789 0.89988 1.00000
  Ni1 Ni 0.99461 0.80122 0.35630 1.00000
  Ni2 Ni 0.50539 0.19878 0.85630 1.00000
  Ni3 Ni 0.00539 0.30122 0.14370 1.00000
  Ni4 Ni 0.49461 0.69878 0.64370 1.00000
  Ge1 Ge 0.76092 0.94899 0.90151 1.00000
  Ge2 Ge 0.26092 0.55101 0.09849 1.00000
  Ge3 Ge 0.73836 0.33407 0.31792 1.00000
  Ge4 Ge 0.02697 0.51939 0.42118 1.00000
  Ge5 Ge 0.68160 0.90002 0.22736 1.00000
  Ge6 Ge 0.97303 0.01939 0.07882 1.00000
  Ge7 Ge 0.31840 0.40002 0.27264 1.00000
  Ge8 Ge 0.18160 0.59998 0.77264 1.00000
  Ge9 Ge 0.76164 0.66593 0.81792 1.00000
  Ge10 Ge 0.52697 0.98061 0.57882 1.00000
  Ge11 Ge 0.23836 0.16593 0.68208 1.00000
  Ge12 Ge 0.81840 0.09998 0.72736 1.00000
  Ge13 Ge 0.26164 0.83407 0.18208 1.00000
  Ge14 Ge 0.47303 0.48061 0.92118 1.00000
  Ge15 Ge 0.73908 0.05101 0.40151 1.00000
  Ge16 Ge 0.23908 0.44899 0.59849 1.00000
  O1 O 0.41752 0.58432 0.01062 1.00000
  O2 O 0.29702 0.48723 0.83988 1.00000
  O3 O 0.59080 0.99858 0.31336 1.00000
  O4 O 0.99823 0.16146 0.66064 1.00000
  O5 O 0.21687 0.84761 0.29380 1.00000
  O6 O 0.49718 0.82612 0.54820 1.00000
  O7 O 0.78313 0.34761 0.20620 1.00000
  O8 O 0.69379 0.22559 0.76570 1.00000
  O9 O 0.66743 0.80020 0.87200 1.00000
  O10 O 0.40920 0.49858 0.18664 1.00000
  O11 O 0.18806 0.96520 0.11724 1.00000
  O12 O 0.58248 0.08432 0.48938 1.00000
  O13 O 0.00177 0.66146 0.83936 1.00000
  O14 O 0.31194 0.03480 0.61724 1.00000
  O15 O 0.08625 0.44928 0.07275 1.00000
  O16 O 0.50282 0.32612 0.95180 1.00000
  O17 O 0.90920 0.00142 0.81336 1.00000
  O18 O 0.33257 0.30020 0.62800 1.00000
  O19 O 0.80621 0.77441 0.26570 1.00000
  O20 O 0.16743 0.69980 0.12800 1.00000
  O21 O 0.41375 0.55072 0.57275 1.00000
  O22 O 0.09080 0.50142 0.68664 1.00000
  O23 O 0.49823 0.33854 0.33936 1.00000
  O24 O 0.20298 0.51277 0.33988 1.00000
  O25 O 0.71687 0.65239 0.70620 1.00000
  O26 O 0.70298 0.98723 0.66012 1.00000
  O27 O 0.08248 0.41568 0.51062 1.00000
  O28 O 0.91375 0.94928 0.42725 1.00000
  O29 O 0.79702 0.01277 0.16012 1.00000
  O30 O 0.00282 0.17388 0.04820 1.00000
  O31 O 0.58625 0.05072 0.92725 1.00000
  O32 O 0.83257 0.19980 0.37200 1.00000
  O33 O 0.99718 0.67388 0.45180 1.00000
  O34 O 0.50177 0.83854 0.16064 1.00000
  O35 O 0.68806 0.53480 0.88276 1.00000
  O36 O 0.30621 0.72559 0.73430 1.00000
  O37 O 0.28313 0.15239 0.79380 1.00000
  O38 O 0.19379 0.27441 0.23430 1.00000
  O39 O 0.81194 0.46520 0.38276 1.00000
  O40 O 0.91752 0.91568 0.98938 1.00000

Get direct link