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Rb3Hg5Te2

Alexandria ALEX

Alex-ID: agm003344352 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Rb3Hg5Te2
Alex-ID
agm003344352
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
778.33
ų
Cell a
7.5313
Å
Cell b
10.8484
Å
Cell c
10.8484
Å
α angle
80.24
°
β angle
69.69
°
γ angle
69.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Hg5Te2
Rb
6.00 · 30.0%
Hg
10.00 · 50.0%
Te
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-0.4172
eV/atom
Corrected total energy
-30.3262
eV
Raw total energy
-30.3262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0712
eV
DOS at Fermi level
2.1790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

Rb2HgTe2 Rb2Te Hg

Computed at

2022-02-02 13:28:27.867255

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: agm003344352).

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 agm003344352
data_agm003344352
_cell_length_a     7.53130
_cell_length_b     10.84838
_cell_length_c     10.84838
_cell_angle_alpha  80.24003
_cell_angle_beta   69.68899
_cell_angle_gamma  69.68896
_cell_volume       778.33263
_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 0.25000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.00000 0.00000 1.00000
  Rb3 Rb 0.37227 0.39677 0.85868 1.00000
  Rb4 Rb 0.62773 0.60323 0.14132 1.00000
  Rb5 Rb 0.87227 0.85868 0.39677 1.00000
  Rb6 Rb 0.12773 0.14132 0.60323 1.00000
  Hg1 Hg 0.25000 0.50000 0.50000 1.00000
  Hg2 Hg 0.75000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50397 0.74603 0.74603 1.00000
  Hg4 Hg 0.99603 0.25397 0.25397 1.00000
  Hg5 Hg 0.49603 0.25397 0.25397 1.00000
  Hg6 Hg 0.00397 0.74603 0.74603 1.00000
  Hg7 Hg 0.12189 0.49548 0.26074 1.00000
  Hg8 Hg 0.87811 0.50452 0.73926 1.00000
  Hg9 Hg 0.62189 0.26074 0.49548 1.00000
  Hg10 Hg 0.37811 0.73926 0.50452 1.00000
  Te1 Te 0.12999 0.69653 0.04350 1.00000
  Te2 Te 0.87001 0.30347 0.95650 1.00000
  Te3 Te 0.62999 0.04350 0.69653 1.00000
  Te4 Te 0.37001 0.95650 0.30347 1.00000
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