Navigation

HEAS Data Platform · Materials Science Database

Rb6Te2O

Alexandria ALEX

Alex-ID: agm003501014 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Rb6Te2O
Alex-ID
agm003501014
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
352.67
ų
Cell a
4.8133
Å
Cell b
9.2033
Å
Cell c
9.1956
Å
α angle
120.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6Te2O
Rb
6.00 · 66.7%
Te
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1087
eV/atom
Formation energy
-0.9560
eV/atom
Corrected total energy
-25.6509
eV
Raw total energy
-24.9486
eV

Electronic Structure

Indirect band gap
1.0555
eV
Direct band gap
1.0555
eV
DOS at Fermi level
-0.0108
Total magnetisation
0.1210
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Rb6Te2O

Computed at

2022-03-10 11:24:30.446788

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: agm003501014).

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 agm003501014
data_agm003501014
_cell_length_a     4.81328
_cell_length_b     9.20326
_cell_length_c     9.19563
_cell_angle_alpha  120.02744
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.67490
_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 0.50000 0.59620 0.00000 1.00000
  Rb2 Rb 0.50000 0.40278 0.40251 1.00000
  Rb3 Rb 0.50000 0.00027 0.59749 1.00000
  Rb4 Rb 0.00000 0.22090 0.00000 1.00000
  Rb5 Rb 0.00000 0.77868 0.77871 1.00000
  Rb6 Rb 0.00000 0.99997 0.22129 1.00000
  Te1 Te 0.00000 0.33339 0.66654 1.00000
  Te2 Te 0.00000 0.66685 0.33346 1.00000
  O1 O 0.50000 0.00098 1.00000 1.00000
Get direct link