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Rb2Hg(TeO3)2

Alexandria ALEX

Alex-ID: agm004577009 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Hg(TeO3)2
Alex-ID
agm004577009
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.15
ų
Cell a
7.2826
Å
Cell b
5.8340
Å
Cell c
8.7745
Å
α angle
105.74
°
β angle
90.00
°
γ angle
128.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hg(TeO3)2
Rb
2.00 · 18.2%
Hg
1.00 · 9.1%
Te
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0913
eV/atom
Formation energy
-1.4751
eV/atom
Corrected total energy
-54.5543
eV
Raw total energy
-50.3406
eV

Electronic Structure

Indirect band gap
2.9202
eV
Direct band gap
2.9202
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_387_spg12

Decomposition

Rb(TeO3)2 Rb2TeO3 Hg

Computed at

2022-06-24 20:09:44.304985

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: agm004577009).

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 agm004577009
data_agm004577009
_cell_length_a     7.28259
_cell_length_b     5.83400
_cell_length_c     8.77452
_cell_angle_alpha  105.73876
_cell_angle_beta   90.00000
_cell_angle_gamma  128.61991
_cell_volume       273.15244
_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 0.71776 0.43552 0.21662 1.00000
  Rb2 Rb 0.28224 0.56448 0.78338 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.87549 0.75098 0.77808 1.00000
  Te2 Te 0.12451 0.24902 0.22192 1.00000
  O1 O 0.73584 0.47167 0.54935 1.00000
  O2 O 0.19988 0.99809 0.22565 1.00000
  O3 O 0.20180 0.00191 0.77435 1.00000
  O4 O 0.80012 0.00191 0.77435 1.00000
  O5 O 0.79820 0.99809 0.22565 1.00000
  O6 O 0.26416 0.52833 0.45065 1.00000
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