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Rb2Ni2(TeO3)3

Alexandria ALEX

Alex-ID: agm008596359 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Rb2Ni2(TeO3)3
Alex-ID
agm008596359
Elements
4
Sites
32
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
538.55
ų
Cell a
5.7923
Å
Cell b
5.7923
Å
Cell c
18.5349
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ni2(TeO3)3
Rb
4.00 · 12.5%
Ni
4.00 · 12.5%
Te
6.00 · 18.8%
O
18.00 · 56.3%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-1.4832
eV/atom
Corrected total energy
-182.5648
eV
Raw total energy
-161.2676
eV

Electronic Structure

Indirect band gap
3.1359
eV
Direct band gap
3.1395
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0368
μB

Additional Information

Prototype ID

A2B2C3D9_2_spg186

Decomposition

Ni2Te3O8 Ni3TeO6 Rb2TeO3 Ni

Computed at

2024-11-08 14:52:34.880187

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: agm008596359).

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 agm008596359
data_agm008596359
_cell_length_a     5.79230
_cell_length_b     5.79230
_cell_length_c     18.53490
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       538.54583
_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 0.66667 0.33333 0.52436 1.00000
  Rb2 Rb 0.33333 0.66667 0.45587 1.00000
  Rb3 Rb 0.33333 0.66667 0.02436 1.00000
  Rb4 Rb 0.66667 0.33333 0.95587 1.00000
  Ni1 Ni 0.66667 0.33333 0.17159 1.00000
  Ni2 Ni 0.33333 0.66667 0.83563 1.00000
  Ni3 Ni 0.33333 0.66667 0.67159 1.00000
  Ni4 Ni 0.66667 0.33333 0.33563 1.00000
  Te1 Te 0.00000 0.00000 0.64996 1.00000
  Te2 Te 0.00000 0.00000 0.34928 1.00000
  Te3 Te 0.00000 0.00000 0.14996 1.00000
  Te4 Te 0.00000 0.00000 0.84928 1.00000
  Te5 Te 0.66667 0.33333 0.71138 1.00000
  Te6 Te 0.33333 0.66667 0.21138 1.00000
  O1 O 0.83200 0.16800 0.10328 1.00000
  O2 O 0.33600 0.16800 0.10328 1.00000
  O3 O 0.83200 0.66400 0.10328 1.00000
  O4 O 0.16540 0.83460 0.89869 1.00000
  O5 O 0.66920 0.83460 0.89869 1.00000
  O6 O 0.16540 0.33080 0.89869 1.00000
  O7 O 0.16800 0.83200 0.60328 1.00000
  O8 O 0.66400 0.83200 0.60328 1.00000
  O9 O 0.16800 0.33600 0.60328 1.00000
  O10 O 0.83460 0.16540 0.39869 1.00000
  O11 O 0.33080 0.16540 0.39869 1.00000
  O12 O 0.83460 0.66920 0.39869 1.00000
  O13 O 0.49409 0.50591 0.75371 1.00000
  O14 O 0.01183 0.50591 0.75371 1.00000
  O15 O 0.49409 0.98817 0.75371 1.00000
  O16 O 0.50591 0.49409 0.25371 1.00000
  O17 O 0.98817 0.49409 0.25371 1.00000
  O18 O 0.50591 0.01183 0.25371 1.00000
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