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Rb2MgNb2(TeO6)2

Alexandria ALEX

Alex-ID: agm005228686 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Rb2MgNb2(TeO6)2
Alex-ID
agm005228686
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
306.82
ų
Cell a
7.4128
Å
Cell b
7.5333
Å
Cell c
7.5617
Å
α angle
61.03
°
β angle
61.51
°
γ angle
61.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MgNb2(TeO6)2
Rb
2.00 · 10.5%
Mg
1.00 · 5.3%
Nb
2.00 · 10.5%
Te
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
-2.3108
eV/atom
Corrected total energy
-133.3566
eV
Raw total energy
-124.9291
eV

Electronic Structure

Indirect band gap
2.4765
eV
Direct band gap
2.6107
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E12_19_spg1

Decomposition

Mg2Te3O8 RbNbTeO6 Mg3TeO6 RbNbO3

Computed at

2023-05-07 23:14:54.060218

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: agm005228686).

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 agm005228686
data_agm005228686
_cell_length_a     7.41281
_cell_length_b     7.53327
_cell_length_c     7.56171
_cell_angle_alpha  61.03082
_cell_angle_beta   61.50678
_cell_angle_gamma  61.14481
_cell_volume       306.81872
_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 0.61275 0.59818 0.59719 1.00000
  Rb2 Rb 0.44086 0.20042 0.44655 1.00000
  Mg1 Mg 0.19969 0.74126 0.20160 1.00000
  Nb1 Nb 0.03011 0.51892 0.00861 1.00000
  Nb2 Nb 0.98318 0.00256 0.49957 1.00000
  Te1 Te 0.50596 0.99592 0.99666 1.00000
  Te2 Te 0.93249 0.14507 0.93347 1.00000
  O1 O 0.62272 0.16609 0.03307 1.00000
  O2 O 0.10390 0.72927 0.73280 1.00000
  O3 O 0.02668 0.17281 0.64475 1.00000
  O4 O 0.73649 0.73919 0.09396 1.00000
  O5 O 0.16350 0.53578 0.15124 1.00000
  O6 O 0.68999 0.06764 0.70191 1.00000
  O7 O 0.40063 0.85604 0.93285 1.00000
  O8 O 0.92152 0.27511 0.28584 1.00000
  O9 O 0.92667 0.85290 0.40254 1.00000
  O10 O 0.28613 0.27018 0.90860 1.00000
  O11 O 0.86011 0.43301 0.89174 1.00000
  O12 O 0.31587 0.91397 0.29598 1.00000
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