Navigation

HEAS Data Platform · Materials Science Database

Rb2TeIrO6

Alexandria ALEX

Alex-ID: agm004965713 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2TeIrO6
Alex-ID
agm004965713
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
316.55
ų
Cell a
6.0735
Å
Cell b
6.0735
Å
Cell c
10.5112
Å
α angle
73.21
°
β angle
73.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TeIrO6
Rb
4.00 · 20.0%
Te
2.00 · 10.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1397
eV/atom
Formation energy
-1.4924
eV/atom
Corrected total energy
-117.2221
eV
Raw total energy
-108.7946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
6.2127
Total magnetisation
4.1029
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

Rb2TeO4 IrO2

Computed at

2022-07-31 02:28:38.672820

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: agm004965713).

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 agm004965713
data_agm004965713
_cell_length_a     6.07348
_cell_length_b     6.07348
_cell_length_c     10.51125
_cell_angle_alpha  73.20766
_cell_angle_beta   73.20766
_cell_angle_gamma  60.00000
_cell_volume       316.54913
_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 0.87244 0.87244 0.38267 1.00000
  Rb2 Rb 0.12756 0.12756 0.61733 1.00000
  Rb3 Rb 0.71712 0.71712 0.84863 1.00000
  Rb4 Rb 0.28288 0.28288 0.15137 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.59314 0.59314 0.22057 1.00000
  Ir2 Ir 0.40686 0.40686 0.77943 1.00000
  O1 O 0.82686 0.40255 0.36804 1.00000
  O2 O 0.40255 0.82686 0.36804 1.00000
  O3 O 0.40255 0.40255 0.36804 1.00000
  O4 O 0.17314 0.59745 0.63196 1.00000
  O5 O 0.59745 0.17314 0.63196 1.00000
  O6 O 0.59745 0.59745 0.63196 1.00000
  O7 O 0.69976 0.21150 0.87725 1.00000
  O8 O 0.21150 0.69976 0.87725 1.00000
  O9 O 0.21150 0.21150 0.87725 1.00000
  O10 O 0.30024 0.78850 0.12275 1.00000
  O11 O 0.78850 0.30024 0.12275 1.00000
  O12 O 0.78850 0.78850 0.12275 1.00000
Get direct link